methyl 5-(benzylcarbamoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 173561
• 分子式: C24H23F3N2O3
• 平均质量: 444.4462296
• 单一同位素质量: 444.16607727
• SMILES: C1(C(=C(NC(=C1C(=O)NCc1ccccc1)C)C)C(=O)OC)c1c(cccc1)C(F)(F)F
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1c1ccccc1C(F)(F)F)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C24H23F3N2O3/c1-14-19(22(30)28-13-16-9-5-4-6-10-16)21(20(15(2)29-14)23(31)32-3)17-11-7-8-12-18(17)24(25,26)27/h4-12,21,29H,13H2,1-3H3,(H,28,30)
• InChIKey: ZUQIRBABJRXWND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(benzylcarbamoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 5-(benzylcarbamoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• 别名: 1,4-Dihydro-2,6-dimethyl-5-[[(phenylmethyl)amino]carbonyl]-4-[2-(trifluoromethyl)phenyl]-3-pyridinecarboxylic Acid Methyl Ester; Methyl 1,4-Dihydro-2,6-dimethyl-4-(2'-trifluoromethyl)phenyl-pyridine-5-carboxylate-3-phenylmethyl Carboxamide

登记号

• CAS号: 887407-01-4
• PubChem SID: 164229471
• PubChem CID: 4284124

理论计算性质

• Acid pKa: 13.987962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5040522
• LogD (pH = 7.4): 3.5151937
• Log P: 3.5153377
• 摩尔折射率: 117.3761 cm^3
• 极化性: 43.083412 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloromethane; Methanol
• 外观: White Powder
• 熔点: 230-231°C