N-methyl-2-(2-methylphenyl)-N-(quinolin-8-ylmethyl)benzamide

• ChemBase编号: 603689
• 分子式: C25H22N2O
• 平均质量: 366.45498
• 单一同位素质量: 366.17321333
• SMILES: C(=O)(c1c(c2c(C)cccc2)cccc1)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1ccccc1C)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H22N2O/c1-18-9-3-4-13-21(18)22-14-5-6-15-23(22)25(28)27(2)17-20-11-7-10-19-12-8-16-26-24(19)20/h3-16H,17H2,1-2H3
• InChIKey: AHMYPUBZWCQORH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methylphenyl)-N-(quinolin-8-ylmethyl)benzamide
• IUPAC传统名: N-methyl-2-(2-methylphenyl)-N-(quinolin-8-ylmethyl)benzamide
• 别名: N,2'-dimethyl-N-(quinolin-8-ylmethyl)biphenyl-2-carboxamide

理论计算性质

JChem

• 摩尔折射率: 113.6411 cm^3
• 极化性: 45.953964 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: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.2970347
• LogD (pH = 7.4): 5.3137946
• Log P: 5.3140125

Provided by Chembridge

• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.28