N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 781130
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)Nc2c(c(C(=O)NC(C)(C)C)ccc2)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1cc(C)[nH]c(=O)c1)NC(C)(C)C
• InChI: InChI=1S/C19H23N3O3/c1-11-9-13(10-16(23)20-11)17(24)21-15-8-6-7-14(12(15)2)18(25)22-19(3,4)5/h6-10H,1-5H3,(H,20,23)(H,21,24)(H,22,25)
• InChIKey: CNCHYJKUCUKOIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.464363
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.729987
• LogD (pH = 7.4): 1.7299546
• Log P: 1.7299877
• 摩尔折射率: 100.9628 cm^3
• 极化性: 36.384197 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: 0.59
• LOG S: -2.19
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4