6-chloro-N-[2-(3-chlorophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 96147
• 分子式: C15H9Cl2F3N2O2
• 平均质量: 377.1453696
• 单一同位素质量: 375.99931756
• SMILES: n1cc(c(cc1Cl)C(F)(F)F)C(=O)NCC(=O)c1cc(ccc1)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(F)(F)F)C(=O)NCC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C15H9Cl2F3N2O2/c16-9-3-1-2-8(4-9)12(23)7-22-14(24)10-6-21-13(17)5-11(10)15(18,19)20/h1-6H,7H2,(H,22,24)
• InChIKey: VWKMFCPDOUSXBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[2-(3-chlorophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N-[2-(3-chlorophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 6-chloro-N-[2-(3-chlorophenyl)-2-oxoethyl]-4-(trifluoromethyl)nicotinamide

登记号

• MDL号: MFCD00207416
• PubChem SID: 162082796
• PubChem CID: 2781033

理论计算性质

• Acid pKa: 12.942759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3682268
• LogD (pH = 7.4): 3.368226
• Log P: 3.368227
• 摩尔折射率: 84.4225 cm^3
• 极化性: 30.784958 Å^3
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true