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

• ChemBase编号: 173560
• 分子式: C26H27F3N2O5
• 平均质量: 504.4981896
• 单一同位素质量: 504.18720663
• SMILES: C1(C(=C(NC(=C1C(=O)NCc1cc(cc(c1)OC)OC)C)C)C(=O)OC)c1c(cccc1)C(F)(F)F
• Canonical SMILES: COc1cc(CNC(=O)C2=C(C)NC(=C(C2c2ccccc2C(F)(F)F)C(=O)OC)C)cc(c1)OC
• InChI: InChI=1S/C26H27F3N2O5/c1-14-21(24(32)30-13-16-10-17(34-3)12-18(11-16)35-4)23(22(15(2)31-14)25(33)36-5)19-8-6-7-9-20(19)26(27,28)29/h6-12,23,31H,13H2,1-5H3,(H,30,32)
• InChIKey: ZGNQAFVUUQTGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3,5-dimethoxyphenyl)methyl]carbamoyl}-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 5-{[(3,5-dimethoxyphenyl)methyl]carbamoyl}-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• 别名: 5-[[[(3,5-Dimethoxyphenyl)methyl]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)methyl Carboxamide

登记号

• CAS号: 887406-99-7
• PubChem SID: 164229470
• PubChem CID: 3474495

理论计算性质

• Acid pKa: 13.830648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.18871
• LogD (pH = 7.4): 3.1998513
• Log P: 3.1999953
• 摩尔折射率: 130.3025 cm^3
• 极化性: 48.18595 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 9
• 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