ethyl 4-(2,5-dimethoxyphenyl)-5-hydroxy-2,7,7-trimethyl-5,6,7,8-tetrahydroquinoline-3-carboxylate

• ChemBase编号: 181831
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c1(c(c(nc2c1C(CC(C2)(C)C)O)C)C(=O)OCC)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCOC(=O)c1c(C)nc2c(c1c1cc(OC)ccc1OC)C(O)CC(C2)(C)C
• InChI: InChI=1S/C23H29NO5/c1-7-29-22(26)19-13(2)24-16-11-23(3,4)12-17(25)21(16)20(19)15-10-14(27-5)8-9-18(15)28-6/h8-10,17,25H,7,11-12H2,1-6H3
• InChIKey: HZGLDYYCHUEJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2,5-dimethoxyphenyl)-5-hydroxy-2,7,7-trimethyl-5,6,7,8-tetrahydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 4-(2,5-dimethoxyphenyl)-5-hydroxy-2,7,7-trimethyl-6,8-dihydro-5H-quinoline-3-carboxylate

登记号

• PubChem SID: 164237741
• PubChem CID: 3762004

理论计算性质

• Acid pKa: 14.307554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.220456
• LogD (pH = 7.4): 3.2609937
• Log P: 3.2615366
• 摩尔折射率: 110.9267 cm^3
• 极化性: 44.303055 Å^3
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds