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

• ChemBase编号: 712571
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(Cc1ncccc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cc(C)nc(c1)C)Cc1ccccn1
• InChI: InChI=1S/C23H25N3O2/c1-17-14-20(15-18(2)25-17)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: JCADBRFAIBXAFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6711586
• LogD (pH = 7.4): 2.7588387
• Log P: 2.7600417
• 摩尔折射率: 109.7202 cm^3
• 极化性: 42.123734 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: 2.52
• LOG S: -2.79
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7