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

• ChemBase编号: 194234
• 分子式: C29H31N3O7
• 平均质量: 533.57234
• 单一同位素质量: 533.21620035
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C29H31N3O7/c1-34-23-8-7-19(14-26(23)37-4)31-29(33)32-21-16-28(39-6)25(36-3)13-18(21)11-22-20-15-27(38-5)24(35-2)12-17(20)9-10-30-22/h7-10,12-16H,11H2,1-6H3,(H2,31,32,33)
• InChIKey: YVJVZNCHZKXOHS-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-(3,4-dimethoxyphenyl)urea
• IUPAC传统名: 3-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-1-(3,4-dimethoxyphenyl)urea

登记号

• PubChem SID: 164250144
• PubChem CID: 3774371

理论计算性质

• Acid pKa: 11.563259
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.3563988
• LogD (pH = 7.4): 3.8948328
• Log P: 3.910142
• 摩尔折射率: 148.4387 cm^3
• 极化性: 57.15531 Å^3
• 极化表面积: 109.4 Å^2
• 可自由旋转的化学键: 10
• 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