3-(2-cyanoethyl) 5-ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase编号: 167617
• 分子式: C20H20Cl2N2O4
• 平均质量: 423.2898
• 单一同位素质量: 422.08001249
• SMILES: C1(=C(NC(=C(C1c1c(c(ccc1)Cl)Cl)C(=O)OCCC#N)C)C)C(=O)OCC
• Canonical SMILES: CC1=C(C(C(=C(N1)C)C(=O)OCC)c1cccc(c1Cl)Cl)C(=O)OCCC#N
• InChI: InChI=1S/C20H20Cl2N2O4/c1-4-27-19(25)15-11(2)24-12(3)16(20(26)28-10-6-9-23)17(15)13-7-5-8-14(21)18(13)22/h5,7-8,17,24H,4,6,10H2,1-3H3
• InChIKey: RZOPKQWAEXIRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyanoethyl) 5-ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC传统名: 3-(2-cyanoethyl) 5-ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• 别名: 4-(2,3-Dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic Acid 3-(2-Cyanoethyl) 5-Ethyl Ester; 1,4-Dihydro-2,6-dimethyl-3-(2-cyanoethoxycarbonyl)-5-ethoxycarbonyl-4-(2,3-dichlorophenyl)pyridine

登记号

• CAS号: 175688-78-5
• PubChem SID: 162261750
• PubChem CID: 11826009

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.969648
• LogD (pH = 7.4): 3.2092547
• Log P: 3.2133522
• 摩尔折射率: 108.9615 cm^3
• 极化性: 41.265182 Å^3
• 极化表面积: 88.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil Orange