N-[4-methoxy-2-(2-methylpropanamido)phenyl]-5-methylpyridine-3-carboxamide

• ChemBase编号: 514241
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(c1cc(cnc1)C)Nc1c(NC(=O)C(C)C)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)c1cncc(c1)C
• InChI: InChI=1S/C18H21N3O3/c1-11(2)17(22)21-16-8-14(24-4)5-6-15(16)20-18(23)13-7-12(3)9-19-10-13/h5-11H,1-4H3,(H,20,23)(H,21,22)
• InChIKey: LIGRHTPFZIMOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]-5-methylpyridine-3-carboxamide
• IUPAC传统名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]-5-methylpyridine-3-carboxamide
• 别名: N-[2-(isobutyrylamino)-4-methoxyphenyl]-5-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 12.204097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6725447
• LogD (pH = 7.4): 2.6842818
• Log P: 2.6844409
• 摩尔折射率: 95.0034 cm^3
• 极化性: 34.890667 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.41
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5