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

• ChemBase编号: 194956
• 分子式: C31H35NO5
• 平均质量: 501.6133
• 单一同位素质量: 501.25152323
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(cc3)OC)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(OC)ccc2n2c1c1cc(OCC)c(cc1CC2)OCC
• InChI: InChI=1S/C31H35NO5/c1-6-34-26-13-10-21(17-27(26)35-7-2)30-24-18-22(33-5)11-12-25(24)32-15-14-20-16-28(36-8-3)29(37-9-4)19-23(20)31(30)32/h10-13,16-19H,6-9,14-15H2,1-5H3
• InChIKey: KKLRADUDQLVRMC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250866
• PubChem CID: 1798510

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.1888995
• LogD (pH = 7.4): 6.1888995
• Log P: 6.1888995
• 摩尔折射率: 146.8111 cm^3
• 极化性: 60.257977 Å^3
• 极化表面积: 51.08 Å^2
• 可自由旋转的化学键: 10
• 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