2-(dimethyl-1,2-oxazol-4-yl)-6-methylpyridine-3-carboxamide

• ChemBase编号: 750546
• 分子式: C12H13N3O2
• 平均质量: 231.25052
• 单一同位素质量: 231.10077667
• SMILES: c1(c2c(C(=O)N)ccc(n2)C)c(onc1C)C
• Canonical SMILES: Cc1ccc(c(n1)c1c(C)noc1C)C(=O)N
• InChI: InChI=1S/C12H13N3O2/c1-6-4-5-9(12(13)16)11(14-6)10-7(2)15-17-8(10)3/h4-5H,1-3H3,(H2,13,16)
• InChIKey: KJDJPIMFYUKLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-6-methylpyridine-3-carboxamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.266448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4656816
• LogD (pH = 7.4): 0.46613076
• Log P: 0.46613643
• 摩尔折射率: 63.5184 cm^3
• 极化性: 24.50403 Å^3
• 极化表面积: 82.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.22
• 极化表面积: 82.01 Å^2
• 可自由旋转的化学键: 2