3-(2-methylphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 607106
• 分子式: C22H22N2O
• 平均质量: 330.42288
• 单一同位素质量: 330.17321333
• SMILES: C(c1c(C)cccc1)(CC(=O)NCc1cnccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C22H22N2O/c1-17-8-5-6-12-20(17)21(19-10-3-2-4-11-19)14-22(25)24-16-18-9-7-13-23-15-18/h2-13,15,21H,14,16H2,1H3,(H,24,25)
• InChIKey: UBFYVGHXYPPTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2-methylphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(2-methylphenyl)-3-phenyl-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.583094
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8408022
• LogD (pH = 7.4): 3.9123275
• Log P: 3.9133413
• 摩尔折射率: 100.826 cm^3
• 极化性: 38.99468 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.24
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6