12-(3,4-diethoxyphenyl)-2,3-diethoxy-5H,6H-indolo[2,1-a]isoquinolin-10-ol

• ChemBase编号: 194774
• 分子式: C30H33NO5
• 平均质量: 487.58672
• 单一同位素质量: 487.23587316
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(cc3)O)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(O)ccc2n2c1c1cc(OCC)c(cc1CC2)OCC
• InChI: InChI=1S/C30H33NO5/c1-5-33-25-12-9-20(16-26(25)34-6-2)29-23-17-21(32)10-11-24(23)31-14-13-19-15-27(35-7-3)28(36-8-4)18-22(19)30(29)31/h9-12,15-18,32H,5-8,13-14H2,1-4H3
• InChIKey: OIRAFUSDMWUBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(3,4-diethoxyphenyl)-2,3-diethoxy-5H,6H-indolo[2,1-a]isoquinolin-10-ol
• IUPAC传统名: 12-(3,4-diethoxyphenyl)-2,3-diethoxy-5H,6H-indolo[2,1-a]isoquinolin-10-ol

登记号

• PubChem SID: 164250684
• PubChem CID: 1798246

理论计算性质

• Acid pKa: 9.5244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.042965
• LogD (pH = 7.4): 6.039777
• Log P: 6.0430055
• 摩尔折射率: 142.3288 cm^3
• 极化性: 58.336136 Å^3
• 极化表面积: 62.08 Å^2
• 可自由旋转的化学键: 9
• 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