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

• ChemBase编号: 710164
• 分子式: C22H21ClN2O
• 平均质量: 364.86794
• 单一同位素质量: 364.13424098
• SMILES: C(CC(=O)NCc1cc(ncc1)C)(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1ccnc(c1)C
• InChI: InChI=1S/C22H21ClN2O/c1-16-13-17(11-12-24-16)15-25-22(26)14-21(18-5-3-2-4-6-18)19-7-9-20(23)10-8-19/h2-13,21H,14-15H2,1H3,(H,25,26)
• InChIKey: XJYNEONFMBSAOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.833492
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.734021
• LogD (pH = 7.4): 4.126631
• Log P: 4.135335
• 摩尔折射率: 105.1811 cm^3
• 极化性: 40.81802 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: 3.97
• LOG S: -3.95
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6