N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-3-hydroxypyridine-2-carboxamide

• ChemBase编号: 648619
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(c1ncccc1O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1ncccc1O)NC(C)(C)C
• InChI: InChI=1S/C18H21N3O3/c1-11-12(16(23)21-18(2,3)4)7-5-8-13(11)20-17(24)15-14(22)9-6-10-19-15/h5-10,22H,1-4H3,(H,20,24)(H,21,23)
• InChIKey: FTGMFWHPQPLNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-3-hydroxypyridine-2-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-3-hydroxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.263382
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.564177
• LogD (pH = 7.4): 2.2103126
• Log P: 2.5714407
• 摩尔折射率: 93.8654 cm^3
• 极化性: 34.625767 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.75
• LOG S: -3.94
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 4