2-chloro-5-acetamido-N,N-bis(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 709733
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2cnccc2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(Cc1cccnc1)Cc1cccnc1)Cl
• InChI: InChI=1S/C21H19ClN4O2/c1-15(27)25-18-6-7-20(22)19(10-18)21(28)26(13-16-4-2-8-23-11-16)14-17-5-3-9-24-12-17/h2-12H,13-14H2,1H3,(H,25,27)
• InChIKey: ZUPXMYNCMMLJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N,N-bis(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N,N-bis(pyridin-3-ylmethyl)benzamide
• 别名: 5-(acetylamino)-2-chloro-N,N-bis(pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.008749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.982092
• LogD (pH = 7.4): 2.124576
• Log P: 2.1265948
• 摩尔折射率: 109.509 cm^3
• 极化性: 40.998672 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.39
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6