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

• ChemBase编号: 96133
• 分子式: C18H18ClF3N2O3
• 平均质量: 402.7953296
• 单一同位素质量: 402.09580479
• SMILES: N(C(=O)c1c(ccnc1Cl)C(F)(F)F)(Cc1cc(cc(c1)OC)OC)CC
• Canonical SMILES: CCN(C(=O)c1c(Cl)nccc1C(F)(F)F)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C18H18ClF3N2O3/c1-4-24(10-11-7-12(26-2)9-13(8-11)27-3)17(25)15-14(18(20,21)22)5-6-23-16(15)19/h5-9H,4,10H2,1-3H3
• InChIKey: KTUJWQIYHXYEJN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02180618
• PubChem SID: 162082782
• PubChem CID: 2781014

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.521574
• LogD (pH = 7.4): 3.5215747
• Log P: 3.5215747
• 摩尔折射率: 96.9003 cm^3
• 极化性: 35.590786 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true