2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 96134
• 分子式: C16H14ClF3N2O3
• 平均质量: 374.7421696
• 单一同位素质量: 374.06450466
• SMILES: N(C(=O)c1c(ccnc1Cl)C(F)(F)F)Cc1cccc(c1OC)OC
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1c(Cl)nccc1C(F)(F)F
• InChI: InChI=1S/C16H14ClF3N2O3/c1-24-11-5-3-4-9(13(11)25-2)8-22-15(23)12-10(16(18,19)20)6-7-21-14(12)17/h3-7H,8H2,1-2H3,(H,22,23)
• InChIKey: FPFDJSOIYLKALC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02180619
• PubChem SID: 162082783
• PubChem CID: 2781016

理论计算性质

• Acid pKa: 11.815908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9410896
• LogD (pH = 7.4): 2.9410758
• Log P: 2.9410906
• 摩尔折射率: 87.255 cm^3
• 极化性: 31.97583 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true