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

• ChemBase编号: 786967
• 分子式: C23H23ClN2O
• 平均质量: 378.89452
• 单一同位素质量: 378.14989105
• SMILES: C(=O)(CC(c1c(Cl)cccc1)c1ccccc1)N(Cc1c(cncc1)C)C
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C23H23ClN2O/c1-17-15-25-13-12-19(17)16-26(2)23(27)14-21(18-8-4-3-5-9-18)20-10-6-7-11-22(20)24/h3-13,15,21H,14,16H2,1-2H3
• InChIKey: USEJDICZVDZTDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.465462
• LogD (pH = 7.4): 4.7357054
• Log P: 4.741062
• 摩尔折射率: 110.5275 cm^3
• 极化性: 42.665913 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 4.17
• LOG S: -4.91
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6