methyl 5-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 173559
• 分子式: C27H29F3N2O5
• 平均质量: 518.5247696
• 单一同位素质量: 518.2028567
• SMILES: C1(C(=C(NC(=C1C(=O)NCCc1cc(c(cc1)OC)OC)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)NCCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C27H29F3N2O5/c1-15-22(25(33)31-13-12-17-10-11-20(35-3)21(14-17)36-4)24(23(16(2)32-15)26(34)37-5)18-8-6-7-9-19(18)27(28,29)30/h6-11,14,24,32H,12-13H2,1-5H3,(H,31,33)
• InChIKey: CKMPHETWUONTBH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 887406-97-5
• PubChem SID: 164229469
• PubChem CID: 3275033

理论计算性质

• Acid pKa: 14.053969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4770055
• LogD (pH = 7.4): 3.4885077
• Log P: 3.4886565
• 摩尔折射率: 135.0575 cm^3
• 极化性: 50.014256 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane; DMF
• 外观: Light Yellow Foam