N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethyl-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 507776
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N(Cc2ncccc2)CCc2ccc(cc2)OC)cc(c(nc1)C)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cnc(c(c1)C)C)Cc1ccccn1
• InChI: InChI=1S/C23H25N3O2/c1-17-14-20(15-25-18(17)2)23(27)26(16-21-6-4-5-12-24-21)13-11-19-7-9-22(28-3)10-8-19/h4-10,12,14-15H,11,13,16H2,1-3H3
• InChIKey: FTNBTFKWKPQKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethyl-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethyl-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethyl-N-(pyridin-2-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.049465
• LogD (pH = 7.4): 3.1408298
• Log P: 3.142093
• 摩尔折射率: 110.1699 cm^3
• 极化性: 42.12375 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.87
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7