2-chloro-N-[(3,5-dimethoxyphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 96132
• 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)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2c(Cl)nccc2C(F)(F)F)cc(c1)OC
• InChI: InChI=1S/C16H14ClF3N2O3/c1-24-10-5-9(6-11(7-10)25-2)8-22-15(23)13-12(16(18,19)20)3-4-21-14(13)17/h3-7H,8H2,1-2H3,(H,22,23)
• InChIKey: AVARHJAFEYMPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(3,5-dimethoxyphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-chloro-N-[(3,5-dimethoxyphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-chloro-N-(3,5-dimethoxybenzyl)-4-(trifluoromethyl)nicotinamide

登记号

• MDL号: MFCD02180616
• PubChem SID: 162082781
• PubChem CID: 2781012

理论计算性质

• Acid pKa: 11.845491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9410896
• LogD (pH = 7.4): 2.9410768
• Log P: 2.9410906
• 摩尔折射率: 87.255 cm^3
• 极化性: 31.974283 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