2-chloro-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 96154
• 分子式: C15H10Cl3F3N2O
• 平均质量: 397.6069096
• 单一同位素质量: 395.98108065
• SMILES: N(C(=O)c1c(ccnc1Cl)C(F)(F)F)Cc1c(cc(cc1C)Cl)Cl
• Canonical SMILES: Clc1cc(C)c(c(c1)Cl)CNC(=O)c1c(Cl)nccc1C(F)(F)F
• InChI: InChI=1S/C15H10Cl3F3N2O/c1-7-4-8(16)5-11(17)9(7)6-23-14(24)12-10(15(19,20)21)2-3-22-13(12)18/h2-5H,6H2,1H3,(H,23,24)
• InChIKey: UQPBJGPNYHPFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-chloro-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-chloro-N-(2,4-dichloro-6-methylbenzyl)-4-(trifluoromethyl)nicotinamide

登记号

• MDL号: MFCD01566775
• PubChem SID: 162082803
• PubChem CID: 2781045

理论计算性质

• Acid pKa: 11.827459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.977943
• LogD (pH = 7.4): 4.9779296
• Log P: 4.977944
• 摩尔折射率: 88.9794 cm^3
• 极化性: 32.54511 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true