N,4,6-trimethyl-N-(1,2-oxazol-3-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 819864
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1c(C)cc([nH]c1=O)C)Cc1ccon1
• InChI: InChI=1S/C13H15N3O3/c1-8-6-9(2)14-12(17)11(8)13(18)16(3)7-10-4-5-19-15-10/h4-6H,7H2,1-3H3,(H,14,17)
• InChIKey: IMJXTZAZCVOHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4,6-trimethyl-N-(1,2-oxazol-3-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,4,6-trimethyl-N-(1,2-oxazol-3-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(3-isoxazolylmethyl)-N,4,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.033931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13956252
• LogD (pH = 7.4): -0.13965048
• Log P: -0.1395611
• 摩尔折射率: 71.3687 cm^3
• 极化性: 25.985516 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.26
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3