ChemSpider 2D Image | N-{[(3R,5R)-7-Chloro-1-(2,2-dimethylpropyl)-5-(1-naphthyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid | C30H31ClN2O7

N-{[(3R,5R)-7-Chloro-1-(2,2-dimethylpropyl)-5-(1-naphthyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid

  • Molecular FormulaC30H31ClN2O7
  • Average mass567.029 Da
  • Monoisotopic mass566.182007 Da
  • ChemSpider ID393107
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

Acide N-{2-[(3R,5R)-7-chloro-1-(2,2-diméthylpropyl)-5-(1-naphtyl)-2-oxo-1,2,3,5-tétrahydro-4,1-benzoxazépin-3-yl]acétyl}-L-aspartique [French] [ACD/IUPAC Name]
L-Aspartic acid, N-[2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-1,2,3,5-tetrahydro-5-(1-naphthalenyl)-2-oxo-4,1-benzoxazepin-3-yl]acetyl]- [ACD/Index Name]
N-{[(3R,5R)-7-Chlor-1-(2,2-dimethylpropyl)-5-(1-naphthyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-asparaginsäure [German] [ACD/IUPAC Name]
N-{[(3R,5R)-7-Chloro-1-(2,2-dimethylpropyl)-5-(1-naphthyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid [ACD/IUPAC Name]
N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID
IN0

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

cp-320473 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 826.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 125.9±3.0 kJ/mol
Flash Point: 453.5±34.3 °C
Index of Refraction: 1.609
Molar Refractivity: 148.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.17
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 429.2±3.0 cm3

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