4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(2,2-diphenylacetyl)-1,4-diazepan-5-one

• ChemBase编号: 834732
• 分子式: C27H25ClN2O4
• 平均质量: 476.9514
• 单一同位素质量: 476.15028497
• SMILES: C(=O)(N1CCC(=O)N(Cc2c(cc3c(c2)OCO3)Cl)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1cc2OCOc2cc1Cl)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H25ClN2O4/c28-22-16-24-23(33-18-34-24)15-21(22)17-30-14-13-29(12-11-25(30)31)27(32)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15-16,26H,11-14,17-18H2
• InChIKey: BHIIVSPWRQABRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(2,2-diphenylacetyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(2,2-diphenylacetyl)-1,4-diazepan-5-one
• 别名: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(diphenylacetyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0638256
• LogD (pH = 7.4): 4.0638256
• Log P: 4.0638256
• 摩尔折射率: 129.2656 cm^3
• 极化性: 50.265903 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -3.41
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5