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

• ChemBase编号: 194918
• 分子式: C35H43NO5
• 平均质量: 557.71962
• 单一同位素质量: 557.31412348
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(cc3)OCCCCC)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCCCCOc1ccc2c(c1)c(c1ccc(c(c1)OCC)OCC)c1n2CCc2c1cc(OCC)c(c2)OCC
• InChI: InChI=1S/C35H43NO5/c1-6-11-12-19-41-26-14-15-29-28(22-26)34(25-13-16-30(37-7-2)31(21-25)38-8-3)35-27-23-33(40-10-5)32(39-9-4)20-24(27)17-18-36(29)35/h13-16,20-23H,6-12,17-19H2,1-5H3
• InChIKey: HKFXHMARNZEDDG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250828
• PubChem CID: 4365962

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 7.9573674
• LogD (pH = 7.4): 7.9573674
• Log P: 7.9573674
• 摩尔折射率: 165.2857 cm^3
• 极化性: 67.64488 Å^3
• 极化表面积: 51.08 Å^2
• 可自由旋转的化学键: 14
• 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