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

• ChemBase编号: 194940
• 分子式: C33H37NO5
• 平均质量: 527.65058
• 单一同位素质量: 527.26717329
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(cc3)OCC=C)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: C=CCOc1ccc2c(c1)c(c1ccc(c(c1)OCC)OCC)c1n2CCc2c1cc(OCC)c(c2)OCC
• InChI: InChI=1S/C33H37NO5/c1-6-17-39-24-12-13-27-26(20-24)32(23-11-14-28(35-7-2)29(19-23)36-8-3)33-25-21-31(38-10-5)30(37-9-4)18-22(25)15-16-34(27)33/h6,11-14,18-21H,1,7-10,15-17H2,2-5H3
• InChIKey: BJOASNAYWDCFPD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250850
• PubChem CID: 1798492

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.9201493
• LogD (pH = 7.4): 6.9201493
• Log P: 6.9201493
• 摩尔折射率: 155.9738 cm^3
• 极化性: 63.71842 Å^3
• 极化表面积: 51.08 Å^2
• 可自由旋转的化学键: 12
• 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