N-methyl-2-(2-methylphenyl)-N-[1-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 826885
• 分子式: C22H22N2O
• 平均质量: 330.42288
• 单一同位素质量: 330.17321333
• SMILES: C(=O)(N(C(c1ccncc1)C)C)c1c(c2c(C)cccc2)cccc1
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1ccccc1C)C)c1ccncc1
• InChI: InChI=1S/C22H22N2O/c1-16-8-4-5-9-19(16)20-10-6-7-11-21(20)22(25)24(3)17(2)18-12-14-23-15-13-18/h4-15,17H,1-3H3
• InChIKey: IMPMLQJBBRORNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methylphenyl)-N-[1-(pyridin-4-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-2-(2-methylphenyl)-N-[1-(pyridin-4-yl)ethyl]benzamide
• 别名: N,2'-dimethyl-N-(1-pyridin-4-ylethyl)biphenyl-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.247043
• LogD (pH = 7.4): 4.353665
• Log P: 4.355261
• 摩尔折射率: 101.9817 cm^3
• 极化性: 40.17811 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.85
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4