(2Z)-3-(6,7-dimethoxyisoquinolin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

• ChemBase编号: 193268
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: C(=C\C(=O)O)(\c1c2cc(c(cc2ccn1)OC)OC)/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)/C(=C/C(=O)O)/c1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C22H21NO6/c1-26-17-6-5-13(9-18(17)27-2)16(12-21(24)25)22-15-11-20(29-4)19(28-3)10-14(15)7-8-23-22/h5-12H,1-4H3,(H,24,25)/b16-12-
• InChIKey: LZVIVIHUEWKDLV-VBKFSLOCSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-(6,7-dimethoxyisoquinolin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
• IUPAC传统名: (2Z)-3-(6,7-dimethoxyisoquinolin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

登记号

• PubChem SID: 164249178
• PubChem CID: 1792938

理论计算性质

• Acid pKa: 2.5811088
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0292383
• LogD (pH = 7.4): -0.2512007
• Log P: 1.4830469
• 摩尔折射率: 116.3867 cm^3
• 极化性: 42.456463 Å^3
• 极化表面积: 87.11 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