N-ethyl-2-(4-hydroxy-3-methylphenyl)pyridine-4-carboxamide

• ChemBase编号: 778431
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: C(=O)(c1cc(c2cc(c(cc2)O)C)ncc1)NCC
• Canonical SMILES: CCNC(=O)c1ccnc(c1)c1ccc(c(c1)C)O
• InChI: InChI=1S/C15H16N2O2/c1-3-16-15(19)12-6-7-17-13(9-12)11-4-5-14(18)10(2)8-11/h4-9,18H,3H2,1-2H3,(H,16,19)
• InChIKey: JPEHBYBMHOAFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-hydroxy-3-methylphenyl)pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-(4-hydroxy-3-methylphenyl)pyridine-4-carboxamide
• 别名: N-ethyl-2-(4-hydroxy-3-methylphenyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 9.912658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4285882
• LogD (pH = 7.4): 2.4282925
• Log P: 2.4296296
• 摩尔折射率: 74.4111 cm^3
• 极化性: 29.269964 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -1.96
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3