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

• ChemBase编号: 194667
• 分子式: C34H41NO5
• 平均质量: 543.69304
• 单一同位素质量: 543.29847342
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(cc3)OCCCC)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCCCOc1ccc2c(c1)c(c1ccc(c(c1)OCC)OCC)c1n2CCc2c1cc(OCC)c(c2)OCC
• InChI: InChI=1S/C34H41NO5/c1-6-11-18-40-25-13-14-28-27(21-25)33(24-12-15-29(36-7-2)30(20-24)37-8-3)34-26-22-32(39-10-5)31(38-9-4)19-23(26)16-17-35(28)34/h12-15,19-22H,6-11,16-18H2,1-5H3
• InChIKey: UZLGQCGZZNYUGC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250577
• PubChem CID: 4350535

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 7.512799
• LogD (pH = 7.4): 7.512799
• Log P: 7.512799
• 摩尔折射率: 160.6847 cm^3
• 极化性: 65.7981 Å^3
• 极化表面积: 51.08 Å^2
• 可自由旋转的化学键: 13
• 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