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

• ChemBase编号: 505384
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C(CC(=O)NCc1c(cncc1)C)(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1ccncc1C
• InChI: InChI=1S/C23H24N2O2/c1-17-15-24-13-12-20(17)16-25-23(26)14-22(18-6-4-3-5-7-18)19-8-10-21(27-2)11-9-19/h3-13,15,22H,14,16H2,1-2H3,(H,25,26)
• InChIKey: ZCAYFMNIAPLFPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.410759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4799273
• LogD (pH = 7.4): 3.7503095
• Log P: 3.75567
• 摩尔折射率: 107.2892 cm^3
• 极化性: 41.486675 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.36
• LOG S: -4.98
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6