2-({2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}carbamoyl)benzoic acid

• ChemBase编号: 195287
• 分子式: C28H26N2O7
• 平均质量: 502.51524
• 单一同位素质量: 502.17400118
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1c(C(=O)O)cccc1
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C28H26N2O7/c1-34-23-12-16-9-10-29-22(20(16)14-25(23)36-3)11-17-13-24(35-2)26(37-4)15-21(17)30-27(31)18-7-5-6-8-19(18)28(32)33/h5-10,12-15H,11H2,1-4H3,(H,30,31)(H,32,33)
• InChIKey: JWORADFZMPTQNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}carbamoyl)benzoic acid
• IUPAC传统名: 2-({2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}carbamoyl)benzoic acid

登记号

• PubChem SID: 164251197
• PubChem CID: 1748645

理论计算性质

• Acid pKa: 2.9098525
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.042817
• LogD (pH = 7.4): 0.8567681
• Log P: 2.1821475
• 摩尔折射率: 138.3072 cm^3
• 极化性: 53.29923 Å^3
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 9
• 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