N-[2-(4-chlorophenyl)ethyl]-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 206329
• 分子式: C29H26ClN3O4
• 平均质量: 515.98744
• 单一同位素质量: 515.16118401
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C29H26ClN3O4/c1-35-24-14-18(15-25(36-2)28(24)37-3)26-27-21(20-6-4-5-7-22(20)32-27)16-23(33-26)29(34)31-13-12-17-8-10-19(30)11-9-17/h4-11,14-16,32H,12-13H2,1-3H3,(H,31,34)
• InChIKey: CJESXTLVVVFCJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262239
• PubChem CID: 5582414

理论计算性质

• Acid pKa: 12.352268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.5106163
• LogD (pH = 7.4): 5.5106163
• Log P: 5.510621
• 摩尔折射率: 143.2446 cm^3
• 极化性: 58.658913 Å^3
• 极化表面积: 85.47 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