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

• ChemBase编号: 61149
• 分子式: C17H18ClNO4
• 平均质量: 335.78212
• 单一同位素质量: 335.09243574
• SMILES: C1(=C(NC(=C(C1c1ccc(cc1)Cl)C(=O)OC)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1c1ccc(cc1)Cl)C(=O)OC)C
• InChI: InChI=1S/C17H18ClNO4/c1-9-13(16(20)22-3)15(11-5-7-12(18)8-6-11)14(10(2)19-9)17(21)23-4/h5-8,15,19H,1-4H3
• InChIKey: XBDJVUHXRNRICA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00619418
• PubChem SID: 162026890
• PubChem CID: 726133

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.19494
• LogD (pH = 7.4): 2.4745195
• Log P: 2.4795547
• 摩尔折射率: 89.6448 cm^3
• 极化性: 33.938206 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