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

• ChemBase编号: 407924
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-12-11-13(2)24(7)20(27)17(12)19(26)22-16-10-8-9-15(14(16)3)18(25)23-21(4,5)6/h8-11H,1-7H3,(H,22,26)(H,23,25)
• InChIKey: VFICBFYCFOMUJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1034975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.349214
• LogD (pH = 7.4): 2.3492136
• Log P: 2.3492143
• 摩尔折射率: 110.2166 cm^3
• 极化性: 40.06183 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.14
• LOG S: -2.86
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4