2-chloro-N-(dimethyl-1,2-oxazol-5-yl)pyridine-4-carboxamide

• ChemBase编号: 86883
• 分子式: C11H10ClN3O2
• 平均质量: 251.669
• 单一同位素质量: 251.04615426
• SMILES: N(c1c(c(no1)C)C)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)Nc1onc(c1C)C
• InChI: InChI=1S/C11H10ClN3O2/c1-6-7(2)15-17-11(6)14-10(16)8-3-4-13-9(12)5-8/h3-5H,1-2H3,(H,14,16)
• InChIKey: UHDSLNYUXORWIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(dimethyl-1,2-oxazol-5-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-(dimethyl-1,2-oxazol-5-yl)pyridine-4-carboxamide
• 别名: 2-chloro-N-(3,4-dimethylisoxazol-5-yl)isonicotinamide

登记号

• MDL号: MFCD01934952
• PubChem SID: 162073999
• PubChem CID: 2800679

理论计算性质

• Acid pKa: 8.721435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7700522
• LogD (pH = 7.4): 1.7510996
• Log P: 1.770308
• 摩尔折射率: 65.6287 cm^3
• 极化性: 23.585157 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true