1-(2H-1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 208726
• 分子式: C29H25N3O5
• 平均质量: 495.5259
• 单一同位素质量: 495.17942092
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2nc(c3ccc4c(c3)OCO4)c3c(c2)c2ccccc2[nH]3)ccc1OC
• InChI: InChI=1S/C29H25N3O5/c1-34-23-9-7-17(13-25(23)35-2)11-12-30-29(33)22-15-20-19-5-3-4-6-21(19)31-28(20)27(32-22)18-8-10-24-26(14-18)37-16-36-24/h3-10,13-15,31H,11-12,16H2,1-2H3,(H,30,33)
• InChIKey: DNZRXCDGBDMSHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164264636
• PubChem CID: 5578217

理论计算性质

• Acid pKa: 12.377145
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.6874757
• LogD (pH = 7.4): 4.6874766
• Log P: 4.687481
• 摩尔折射率: 137.7435 cm^3
• 极化性: 56.746017 Å^3
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds