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

• ChemBase编号: 173578
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: C1(C(=C(NC(=C1C(=O)NCC)C)C)C(=O)OC)c1c(cccc1)C(F)(F)F
• Canonical SMILES: CCNC(=O)C1=C(C)NC(=C(C1c1ccccc1C(F)(F)F)C(=O)OC)C
• InChI: InChI=1S/C19H21F3N2O3/c1-5-23-17(25)14-10(2)24-11(3)15(18(26)27-4)16(14)12-8-6-7-9-13(12)19(20,21)22/h6-9,16,24H,5H2,1-4H3,(H,23,25)
• InChIKey: YDRYAPZRGXNWOV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 887407-06-9
• PubChem SID: 164229488
• PubChem CID: 3282571

理论计算性质

• Acid pKa: 14.058423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1359742
• LogD (pH = 7.4): 2.1475232
• Log P: 2.1476727
• 摩尔折射率: 97.5121 cm^3
• 极化性: 35.429855 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6
• 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: 244-246°C