3-(4-methoxyphenyl)-N-[(6-methylpyridin-2-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 678305
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C(CC(=O)NCc1nc(ccc1)C)(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C23H24N2O2/c1-17-7-6-10-20(25-17)16-24-23(26)15-22(18-8-4-3-5-9-18)19-11-13-21(27-2)14-12-19/h3-14,22H,15-16H2,1-2H3,(H,24,26)
• InChIKey: SJSRCGJTVBLOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-[(6-methylpyridin-2-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-[(6-methylpyridin-2-yl)methyl]-3-phenylpropanamide
• 别名: 3-(4-methoxyphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.358534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3686862
• LogD (pH = 7.4): 3.4538858
• Log P: 3.4550908
• 摩尔折射率: 106.3173 cm^3
• 极化性: 41.487827 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: 3.41
• LOG S: -5.43
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6