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

• ChemBase编号: 206685
• 分子式: C30H29N3O4
• 平均质量: 495.56896
• 单一同位素质量: 495.21580642
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCCCc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C30H29N3O4/c1-35-25-16-20(17-26(36-2)29(25)37-3)27-28-22(21-13-7-8-14-23(21)32-28)18-24(33-27)30(34)31-15-9-12-19-10-5-4-6-11-19/h4-8,10-11,13-14,16-18,32H,9,12,15H2,1-3H3,(H,31,34)
• InChIKey: FDOFAYVOUJPJKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262595
• PubChem CID: 5576521

理论计算性质

• Acid pKa: 12.352472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.3511405
• LogD (pH = 7.4): 5.3511405
• Log P: 5.351145
• 摩尔折射率: 143.0408 cm^3
• 极化性: 58.696377 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 9
• 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