N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 789958
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(c1c(c(NC(=O)c2[nH]c(=O)ccc2)ccc1)C)NC(C)(C)C
• Canonical SMILES: O=C(c1cccc(=O)[nH]1)Nc1cccc(c1C)C(=O)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)14-9-6-10-15(22)19-14/h5-10H,1-4H3,(H,19,22)(H,20,24)(H,21,23)
• InChIKey: GLQNDGJMJVHACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.021192
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7204759
• LogD (pH = 7.4): 1.7195684
• Log P: 1.7204877
• 摩尔折射率: 96.4498 cm^3
• 极化性: 34.546375 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 0.09
• LOG S: -2.97
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4