3-(2-chloro-6-fluorophenyl)-N-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 95955
• 分子式: C16H10Cl2FN3O2
• 平均质量: 366.1739032
• 单一同位素质量: 365.01341016
• SMILES: n1c(c2c(cccc2Cl)F)c(c(o1)C)C(=O)Nc1cccnc1Cl
• Canonical SMILES: Cc1onc(c1C(=O)Nc1cccnc1Cl)c1c(F)cccc1Cl
• InChI: InChI=1S/C16H10Cl2FN3O2/c1-8-12(16(23)21-11-6-3-7-20-15(11)18)14(22-24-8)13-9(17)4-2-5-10(13)19/h2-7H,1H3,(H,21,23)
• InChIKey: YOPRSDZTTFFTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-6-fluorophenyl)-N-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-(2-chloro-6-fluorophenyl)-N-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
• 别名: 3-(2-Chloro-6-fluorophenyl)-N-(2-chloro-3-pyridinyl)-5-methyl-4-isoxazolecarboxamide

登记号

• CAS号: 368869-90-3
• MDL号: MFCD03086232
• PubChem SID: 162082604
• PubChem CID: 2780706

理论计算性质

• Acid pKa: 8.367686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.015029
• LogD (pH = 7.4): 3.9734867
• Log P: 4.0156093
• 摩尔折射率: 91.6778 cm^3
• 极化性: 34.340965 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