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

• ChemBase编号: 670519
• 分子式: C26H22ClFN2O4
• 平均质量: 480.9152832
• 单一同位素质量: 480.12521309
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(c3ccc(cc3)F)cc2)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)C(=O)N1CCC(=O)N(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C26H22ClFN2O4/c27-22-14-24-23(33-16-34-24)13-20(22)15-30-12-11-29(10-9-25(30)31)26(32)19-3-1-17(2-4-19)18-5-7-21(28)8-6-18/h1-8,13-14H,9-12,15-16H2
• InChIKey: GQEJSEKAZMEXSC-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-(4-fluorophenyl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[4-(4-fluorophenyl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(4'-fluoro-4-biphenylyl)carbonyl]-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): 4.1967974
• LogD (pH = 7.4): 4.1967974
• Log P: 4.1967974
• 摩尔折射率: 125.8973 cm^3
• 极化性: 49.22712 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.07
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4