6-ethyl-1,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 581033
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCc1nocc1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCc1nocc1
• InChI: InChI=1S/C14H17N3O3/c1-4-12-9(2)7-11(14(19)17(12)3)13(18)15-8-10-5-6-20-16-10/h5-7H,4,8H2,1-3H3,(H,15,18)
• InChIKey: SZMZCTBNLVYGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-ethyl-1,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2-oxopyridine-3-carboxamide
• 别名: 6-ethyl-N-(isoxazol-3-ylmethyl)-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.978549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.382961
• LogD (pH = 7.4): 0.38296026
• Log P: 0.3829613
• 摩尔折射率: 75.8927 cm^3
• 极化性: 27.816187 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.61
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4