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

• ChemBase编号: 204793
• 分子式: C29H27N3O3
• 平均质量: 465.54298
• 单一同位素质量: 465.20524174
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCc1ccccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCc1ccccc1)OC
• InChI: InChI=1S/C29H27N3O3/c1-34-20-14-15-26(35-2)23(17-20)28-27-22(21-12-6-7-13-24(21)31-27)18-25(32-28)29(33)30-16-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-15,17-18,31H,8,11,16H2,1-2H3,(H,30,33)
• InChIKey: UTWQOASPCLOYGL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260703
• PubChem CID: 5575243

理论计算性质

• Acid pKa: 12.164689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.5088153
• LogD (pH = 7.4): 5.5088096
• Log P: 5.5088162
• 摩尔折射率: 136.5776 cm^3
• 极化性: 56.224094 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8
• 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