3-ethyl 5-methyl 2-{[2-(2-chloroacetamido)ethoxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase编号: 234116
• 分子式: C22H26Cl2N2O6
• 平均质量: 485.35764
• 单一同位素质量: 484.11679192
• SMILES: C1(=C(NC(=C(C1c1c(Cl)cccc1)C(=O)OCC)COCCNC(=O)CCl)C)C(=O)OC
• Canonical SMILES: CCOC(=O)C1=C(COCCNC(=O)CCl)NC(=C(C1c1ccccc1Cl)C(=O)OC)C
• InChI: InChI=1S/C22H26Cl2N2O6/c1-4-32-22(29)20-16(12-31-10-9-25-17(27)11-23)26-13(2)18(21(28)30-3)19(20)14-7-5-6-8-15(14)24/h5-8,19,26H,4,9-12H2,1-3H3,(H,25,27)
• InChIKey: PJBMYJUECVMIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl 5-methyl 2-{[2-(2-chloroacetamido)ethoxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC传统名: 3-ethyl 5-methyl 2-{[2-(2-chloroacetamido)ethoxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• 别名: 2-[2-(2-Chloro-acetylamino)-ethoxymethyl]-4-(2-chloro-phenyl)-6-methyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-ethyl ester 5-methyl ester

登记号

• MDL号: MFCD05263732
• PubChem SID: 164290026
• PubChem CID: 5019414

理论计算性质

• Acid pKa: 12.578608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9725902
• LogD (pH = 7.4): 1.9915363
• Log P: 1.9917859
• 摩尔折射率: 122.8351 cm^3
• 极化性: 46.98095 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.149

产品相关信息

• 纯度: 95%