4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid

• ChemBase编号: 198869
• 分子式: C28H29NO7
• 平均质量: 491.53236
• 单一同位素质量: 491.19440227
• SMILES: N1(C(c2c(CC1=O)cc(c(c2)OCC)OCC)c1cc(c(cc1)OC)OC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCOc1cc2c(cc1OCC)CC(=O)N(C2c1ccc(c(c1)OC)OC)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C28H29NO7/c1-5-35-24-14-19-15-26(30)29(20-10-7-17(8-11-20)28(31)32)27(21(19)16-25(24)36-6-2)18-9-12-22(33-3)23(13-18)34-4/h7-14,16,27H,5-6,15H2,1-4H3,(H,31,32)
• InChIKey: NMSWRVWDNXRBCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid
• IUPAC传统名: 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoic acid

登记号

• PubChem SID: 164254779
• PubChem CID: 2948248

理论计算性质

• Acid pKa: 4.1296625
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.799878
• LogD (pH = 7.4): 1.1052846
• Log P: 4.1853433
• 摩尔折射率: 134.2024 cm^3
• 极化性: 51.594463 Å^3
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 9
• 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