1,4,6-trimethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 622395
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1c(C)cc(n(c1=O)C)C)C
• InChI: InChI=1S/C17H23N3O3/c1-10(2)6-14-8-13(19-23-14)9-18-16(21)15-11(3)7-12(4)20(5)17(15)22/h7-8,10H,6,9H2,1-5H3,(H,18,21)
• InChIKey: JXVLEEXZBVQPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-oxopyridine-3-carboxamide
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.173281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3141092
• LogD (pH = 7.4): 1.3141097
• Log P: 1.3141104
• 摩尔折射率: 90.192 cm^3
• 极化性: 33.24122 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 1.45
• LOG S: -2.75
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5