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

• ChemBase编号: 192805
• 分子式: C31H29N3O5
• 平均质量: 523.57906
• 单一同位素质量: 523.21072104
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)Nc1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc(NC(=O)Nc2cccc3c2cccc3)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C31H29N3O5/c1-36-27-15-20-12-13-32-26(23(20)17-29(27)38-3)14-21-16-28(37-2)30(39-4)18-25(21)34-31(35)33-24-11-7-9-19-8-5-6-10-22(19)24/h5-13,15-18H,14H2,1-4H3,(H2,33,34,35)
• InChIKey: MTBABACQBXEMGM-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-(naphthalen-1-yl)urea
• IUPAC传统名: 3-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-1-(naphthalen-1-yl)urea

登记号

• PubChem SID: 164248715
• PubChem CID: 1784516

理论计算性质

• Acid pKa: 11.238102
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.6612177
• LogD (pH = 7.4): 5.1996207
• Log P: 5.214961
• 摩尔折射率: 151.9625 cm^3
• 极化性: 59.644627 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