N-(3-chloro-2-methylphenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)propanediamide

• ChemBase编号: 635062
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: C(=O)(CC(=O)Nc1c(c(Cl)ccc1)C)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CC(=O)Nc1cccc(c1C)Cl)Cc1ccncc1
• InChI: InChI=1S/C18H20ClN3O2/c1-3-22(12-14-7-9-20-10-8-14)18(24)11-17(23)21-16-6-4-5-15(19)13(16)2/h4-10H,3,11-12H2,1-2H3,(H,21,23)
• InChIKey: ADDNEIBKKQFXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)propanediamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)propanediamide
• 别名: N'-(3-chloro-2-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.066768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.615065
• LogD (pH = 7.4): 2.7230482
• Log P: 2.7246687
• 摩尔折射率: 95.931 cm^3
• 极化性: 36.11603 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6