ChemSpider 2D Image | 1-[(2S)-2-{[(4-{[3-Chloro-4-(1,3-thiazol-4-ylmethoxy)phenyl]amino}-5-quinazolinyl)oxy]methyl}-1-pyrrolidinyl]-2-(dimethylamino)ethanone | C27H29ClN6O3S

1-[(2S)-2-{[(4-{[3-Chloro-4-(1,3-thiazol-4-ylmethoxy)phenyl]amino}-5-quinazolinyl)oxy]methyl}-1-pyrrolidinyl]-2-(dimethylamino)ethanone

  • Molecular FormulaC27H29ClN6O3S
  • Average mass553.076 Da
  • Monoisotopic mass552.171021 Da
  • ChemSpider ID9781197

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(2S)-2-{[(4-{[3-Chlor-4-(1,3-thiazol-4-ylmethoxy)phenyl]amino}-5-chinazolinyl)oxy]methyl}-1-pyrrolidinyl]-2-(dimethylamino)ethanon [German] [ACD/IUPAC Name]
1-[(2S)-2-{[(4-{[3-Chloro-4-(1,3-thiazol-4-ylmethoxy)phenyl]amino}-5-quinazolinyl)oxy]methyl}-1-pyrrolidinyl]-2-(dimethylamino)ethanone [ACD/IUPAC Name]
1-[(2S)-2-{[(4-{[3-Chloro-4-(1,3-thiazol-4-ylméthoxy)phényl]amino}-5-quinazolinyl)oxy]méthyl}-1-pyrrolidinyl]-2-(diméthylamino)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(2S)-2-[[[4-[[3-chloro-4-(4-thiazolylmethoxy)phenyl]amino]-5-quinazolinyl]oxy]methyl]-1-pyrrolidinyl]-2-(dimethylamino)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 730.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 395.6±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 151.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.02
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 116.63
ACD/KOC (pH 7.4): 695.67
Polar Surface Area: 121 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 406.7±3.0 cm3

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