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

• ChemBase编号: 194698
• 分子式: C32H37NO5
• 平均质量: 515.63988
• 单一同位素质量: 515.26717329
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(cc3)OCC)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1ccc2c(c1)c(c1ccc(c(c1)OCC)OCC)c1n2CCc2c1cc(OCC)c(c2)OCC
• InChI: InChI=1S/C32H37NO5/c1-6-34-23-12-13-26-25(19-23)31(22-11-14-27(35-7-2)28(18-22)36-8-3)32-24-20-30(38-10-5)29(37-9-4)17-21(24)15-16-33(26)32/h11-14,17-20H,6-10,15-16H2,1-5H3
• InChIKey: GRUHUFQKEYJBLY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250608
• PubChem CID: 1748396

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.5457077
• LogD (pH = 7.4): 6.5457077
• Log P: 6.5457077
• 摩尔折射率: 151.5597 cm^3
• 极化性: 62.1046 Å^3
• 极化表面积: 51.08 Å^2
• 可自由旋转的化学键: 11
• 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