2-(2-chlorophenyl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 497486
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c1(N2CCN(CCC2)C)c(CNC(=O)Cc2c(Cl)cccc2)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C20H25ClN4O/c1-24-10-5-11-25(13-12-24)20-17(7-4-9-22-20)15-23-19(26)14-16-6-2-3-8-18(16)21/h2-4,6-9H,5,10-15H2,1H3,(H,23,26)
• InChIKey: NFYWYWGGUHUPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2-chlorophenyl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.464243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1697019
• LogD (pH = 7.4): 1.6824793
• Log P: 2.7481537
• 摩尔折射率: 107.0026 cm^3
• 极化性: 40.602085 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.57
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5