3,5-dimethyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase编号: 86022
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: N1C(=C(C(c2ccc(cc2)OC)C(=C1C)C(=O)OC)C(=O)OC)C
• Canonical SMILES: COc1ccc(cc1)C1C(=C(C)NC(=C1C(=O)OC)C)C(=O)OC
• InChI: InChI=1S/C18H21NO5/c1-10-14(17(20)23-4)16(12-6-8-13(22-3)9-7-12)15(11(2)19-10)18(21)24-5/h6-9,16,19H,1-5H3
• InChIKey: IAXDEFZXLVTHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC传统名: 3,5-dimethyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• 别名: dimethyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

登记号

• CAS号: 73257-47-3
• MDL号: MFCD00085027
• PubChem SID: 162073138
• PubChem CID: 614332

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.423915
• LogD (pH = 7.4): 1.7125779
• Log P: 1.7178389
• 摩尔折射率: 91.3032 cm^3
• 极化性: 34.57542 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%