N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 778006
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N(C(=O)c1cc(nc(c1)C)C)(Cc1c(OCC)cccc1)C1CC1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1cc(C)nc(c1)C)C1CC1
• InChI: InChI=1S/C20H24N2O2/c1-4-24-19-8-6-5-7-16(19)13-22(18-9-10-18)20(23)17-11-14(2)21-15(3)12-17/h5-8,11-12,18H,4,9-10,13H2,1-3H3
• InChIKey: FAFBDCHOBUTQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2,6-dimethylpyridine-4-carboxamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-2,6-dimethylisonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.634778
• LogD (pH = 7.4): 2.7045128
• Log P: 2.7054806
• 摩尔折射率: 94.9915 cm^3
• 极化性: 36.38002 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.85
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6