ethyl 4-(2,4-dimethoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

• ChemBase编号: 180824
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: C1(=C(NC2=C(C1c1c(cc(cc1)OC)OC)C(=O)CC(C2)(C)C)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CC)NC2=C(C1c1ccc(cc1OC)OC)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C24H31NO5/c1-7-16-22(23(27)30-8-2)20(15-10-9-14(28-5)11-19(15)29-6)21-17(25-16)12-24(3,4)13-18(21)26/h9-11,20,25H,7-8,12-13H2,1-6H3
• InChIKey: QLHDHCFVMKTWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2,4-dimethoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 4-(2,4-dimethoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

登记号

• PubChem SID: 164236734
• PubChem CID: 3103146

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2777677
• LogD (pH = 7.4): 3.2915473
• Log P: 3.2917259
• 摩尔折射率: 117.5924 cm^3
• 极化性: 44.863388 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds