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

• ChemBase编号: 194691
• 分子式: C30H33NO7
• 平均质量: 519.58552
• 单一同位素质量: 519.2257024
• SMILES: N1(C(c2c(CC1=O)cc(c(c2)OCC)OCC)c1cc(c(cc1)OCC)OCC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCOc1cc(ccc1OCC)C1c2cc(OCC)c(cc2CC(=O)N1c1ccc(cc1)C(=O)O)OCC
• InChI: InChI=1S/C30H33NO7/c1-5-35-24-14-11-20(15-25(24)36-6-2)29-23-18-27(38-8-4)26(37-7-3)16-21(23)17-28(32)31(29)22-12-9-19(10-13-22)30(33)34/h9-16,18,29H,5-8,17H2,1-4H3,(H,33,34)
• InChIKey: BKWBUUYCHYLRLF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250601
• PubChem CID: 3606252

理论计算性质

• Acid pKa: 4.1296625
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5134938
• LogD (pH = 7.4): 1.8189005
• Log P: 4.898959
• 摩尔折射率: 143.6996 cm^3
• 极化性: 55.26974 Å^3
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds