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

• ChemBase编号: 316356
• 分子式: C24H27ClN2O4
• 平均质量: 442.93518
• 单一同位素质量: 442.16593503
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(cc2)CC(C)C)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCC(=O)N(CC1)Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C24H27ClN2O4/c1-16(2)11-17-3-5-18(6-4-17)24(29)26-8-7-23(28)27(10-9-26)14-19-12-21-22(13-20(19)25)31-15-30-21/h3-6,12-13,16H,7-11,14-15H2,1-2H3
• InChIKey: KZCUGKGASOBRPT-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-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-isobutylbenzoyl)-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): 4.096448
• LogD (pH = 7.4): 4.096448
• Log P: 4.096448
• 摩尔折射率: 119.3365 cm^3
• 极化性: 45.926273 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: 4.64
• LOG S: -3.27
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4