4-[(3-chlorophenyl)methyl]-1-(2,3-difluorobenzoyl)-1,4-diazepan-5-one

• ChemBase编号: 315312
• 分子式: C19H17ClF2N2O2
• 平均质量: 378.8002864
• 单一同位素质量: 378.09466191
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3cc(Cl)ccc3)CC2)c(c(F)ccc1)F
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C19H17ClF2N2O2/c20-14-4-1-3-13(11-14)12-24-10-9-23(8-7-17(24)25)19(26)15-5-2-6-16(21)18(15)22/h1-6,11H,7-10,12H2
• InChIKey: HIKXQAUCIQFHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chlorophenyl)methyl]-1-(2,3-difluorobenzoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-chlorophenyl)methyl]-1-(2,3-difluorobenzoyl)-1,4-diazepan-5-one
• 别名: 4-(3-chlorobenzyl)-1-(2,3-difluorobenzoyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0690405
• LogD (pH = 7.4): 3.0690405
• Log P: 3.0690405
• 摩尔折射率: 95.2106 cm^3
• 极化性: 35.596478 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.6
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3