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

• ChemBase编号: 195917
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c1(c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)NC(=O)NCCC
• Canonical SMILES: CCCNC(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C24H29N3O5/c1-6-8-26-24(28)27-18-14-23(32-5)21(30-3)12-16(18)10-19-17-13-22(31-4)20(29-2)11-15(17)7-9-25-19/h7,9,11-14H,6,8,10H2,1-5H3,(H2,26,27,28)
• InChIKey: LAMMIFMHZIKHKS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251827
• PubChem CID: 1799645

理论计算性质

• Acid pKa: 13.543122
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5334842
• LogD (pH = 7.4): 3.0719645
• Log P: 3.0872464
• 摩尔折射率: 123.2265 cm^3
• 极化性: 48.056725 Å^3
• 极化表面积: 90.94 Å^2
• 可自由旋转的化学键: 9
• 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