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

• ChemBase编号: 194506
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)Nc1ccc(cc1)C
• Canonical SMILES: COc1cc(NC(=O)Nc2ccc(cc2)C)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C28H29N3O5/c1-17-6-8-20(9-7-17)30-28(32)31-22-16-27(36-5)25(34-3)14-19(22)12-23-21-15-26(35-4)24(33-2)13-18(21)10-11-29-23/h6-11,13-16H,12H2,1-5H3,(H2,30,31,32)
• InChIKey: JDCBCKUWVCJNMH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250416
• PubChem CID: 1748057

理论计算性质

• Acid pKa: 11.617144
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.1851625
• LogD (pH = 7.4): 4.7236
• Log P: 4.738906
• 摩尔折射率: 140.5535 cm^3
• 极化性: 53.87917 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds