ChemSpider 2D Image | 5-{(3R)-3-(4-Hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}-2-furaldehyde | C33H32N4O6S

5-{(3R)-3-(4-Hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}-2-furaldehyde

  • Molecular FormulaC33H32N4O6S
  • Average mass612.695 Da
  • Monoisotopic mass612.204285 Da
  • ChemSpider ID28640310

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Furancarboxaldehyde, 5-[(3R)-2,3,4,5-tetrahydro-3-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-1,4-benzodiazepin-7-yl]- [ACD/Index Name]
5-{(3R)-3-(4-Hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}-2-furaldehyd [German] [ACD/IUPAC Name]
5-{(3R)-3-(4-Hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}-2-furaldehyde [ACD/IUPAC Name]
5-{(3R)-3-(4-Hydroxybenzyl)-4-[(4-méthoxyphényl)sulfonyl]-1-[(1-méthyl-1H-imidazol-5-yl)méthyl]-2,3,4,5-tétrahydro-1H-1,4-benzodiazépin-7-yl}-2-furaldéhyde [French] [ACD/IUPAC Name]
5-{(3r)-3-(4-Hydroxybenzyl)-4-[(4-Methoxyphenyl)sulfonyl]-1-[(1-Methyl-1h-Imidazol-5-Yl)methyl]-2,3,4,5-Tetrahydro-1h-1,4-Benzodiazepin-7-Yl}furan-2-Carbaldehyde
7TP

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 888.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.6±3.0 kJ/mol
Flash Point: 491.4±37.1 °C
Index of Refraction: 1.661
Molar Refractivity: 168.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 71.24
ACD/KOC (pH 5.5): 372.54
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 698.76
ACD/KOC (pH 7.4): 3654.04
Polar Surface Area: 126 Å2
Polarizability: 66.7±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 454.8±7.0 cm3

Click to predict properties on the Chemicalize site


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