N-[4-({4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 732759
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: N1(C(=O)CCN(Cc2ccc(NC(=O)C)cc2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(=O)N(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H24ClN3O2/c1-16(26)23-19-8-6-17(7-9-19)14-24-11-10-21(27)25(13-12-24)15-18-4-2-3-5-20(18)22/h2-9H,10-15H2,1H3,(H,23,26)
• InChIKey: VGWPHKAJNWGWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[4-(2-chlorobenzyl)-5-oxo-1,4-diazepan-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Log P: 2.6647513
• 摩尔折射率: 109.3117 cm^3
• 极化性: 41.558994 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.355078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7024997
• LogD (pH = 7.4): 2.3273528

Provided by Chembridge

• Log P: 3.19
• LOG S: -3.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1