benzenesulfonic acid 3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-6-methyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase编号: 255445
• 分子式: C26H32N2O8S
• 平均质量: 532.60588
• 单一同位素质量: 532.18793699
• SMILES: C1(=C(NC(=C(C1c1ccccc1)C(=O)OCC)COCCN)C)C(=O)OC.S(=O)(=O)(c1ccccc1)O
• Canonical SMILES: OS(=O)(=O)c1ccccc1.NCCOCC1=C(C(=O)OCC)C(C(=C(N1)C)C(=O)OC)c1ccccc1
• InChI: InChI=1S/C20H26N2O5.C6H6O3S/c1-4-27-20(24)18-15(12-26-11-10-21)22-13(2)16(19(23)25-3)17(18)14-8-6-5-7-9-14;7-10(8,9)6-4-2-1-3-5-6/h5-9,17,22H,4,10-12,21H2,1-3H3;1-5H,(H,7,8,9)
• InChIKey: MBQQCGLTQLNOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzenesulfonic acid 3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-6-methyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC传统名: benzenesulfonic acid 3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-6-methyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
• 别名: 3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-6-methyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate benzenesulfonate

登记号

• MDL号: MFCD09971580
• PubChem SID: 164311355
• PubChem CID: 43810581

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.97364
• LogD (pH = 7.4): -0.9757273
• Log P: 1.0315508
• 摩尔折射率: 103.8333 cm^3
• 极化性: 39.794716 Å^3
• 极化表面积: 99.88 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 0.0

产品相关信息

• 纯度: 95%