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

• ChemBase编号: 61148
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: C1(=C(NC(=C(C1c1ccc(cc1)C)C(=O)OC)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1c1ccc(cc1)C)C(=O)OC)C
• InChI: InChI=1S/C18H21NO4/c1-10-6-8-13(9-7-10)16-14(17(20)22-4)11(2)19-12(3)15(16)18(21)23-5/h6-9,16,19H,1-5H3
• InChIKey: KUTGAPTWYPKOSN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00610976
• PubChem SID: 162026889
• PubChem CID: 726130

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.096535
• LogD (pH = 7.4): 2.383708
• Log P: 2.3889315
• 摩尔折射率: 89.8812 cm^3
• 极化性: 33.80591 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false