1-(3,4-dichlorophenyl)-3-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}urea

• ChemBase编号: 194481
• 分子式: C27H25Cl2N3O5
• 平均质量: 542.4105
• 单一同位素质量: 541.11712628
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: COc1cc(NC(=O)Nc2ccc(c(c2)Cl)Cl)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C27H25Cl2N3O5/c1-34-23-10-15-7-8-30-22(18(15)13-25(23)36-3)9-16-11-24(35-2)26(37-4)14-21(16)32-27(33)31-17-5-6-19(28)20(29)12-17/h5-8,10-14H,9H2,1-4H3,(H2,31,32,33)
• InChIKey: GFZSIJNWYFVZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dichlorophenyl)-3-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}urea
• IUPAC传统名: 1-(3,4-dichlorophenyl)-3-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}urea

登记号

• PubChem SID: 164250391
• PubChem CID: 1748020

理论计算性质

• Acid pKa: 11.4166
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.8798304
• LogD (pH = 7.4): 5.4182534
• Log P: 5.4335737
• 摩尔折射率: 145.1219 cm^3
• 极化性: 55.896008 Å^3
• 极化表面积: 90.94 Å^2
• 可自由旋转的化学键: 8
• 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