3-(4-methoxyphenyl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 568539
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: C(=O)(CC(c1ccc(cc1)OC)c1ccccc1)N(Cc1ncccc1C)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C24H26N2O2/c1-18-8-7-15-25-23(18)17-26(2)24(27)16-22(19-9-5-4-6-10-19)20-11-13-21(28-3)14-12-20/h4-15,22H,16-17H2,1-3H3
• InChIKey: DSUOUCXCLJMWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-3-phenylpropanamide
• 别名: 3-(4-methoxyphenyl)-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.003734
• LogD (pH = 7.4): 4.0600467
• Log P: 4.060818
• 摩尔折射率: 111.6637 cm^3
• 极化性: 43.33293 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.48
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6