5,6-dimethyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 816662
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1cc(C)c([nH]c1=O)C)C
• InChI: InChI=1S/C16H21N3O3/c1-9(2)5-12-7-13(22-19-12)8-17-15(20)14-6-10(3)11(4)18-16(14)21/h6-7,9H,5,8H2,1-4H3,(H,17,20)(H,18,21)
• InChIKey: AKZCUWBLGDJIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(3-isobutyl-5-isoxazolyl)methyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.99861
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0387816
• LogD (pH = 7.4): 1.0386889
• Log P: 1.0387858
• 摩尔折射率: 85.2397 cm^3
• 极化性: 31.404379 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.31
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 5