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

• ChemBase编号: 204894
• 分子式: C28H24ClN3O4
• 平均质量: 501.96086
• 单一同位素质量: 501.14553394
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C28H24ClN3O4/c1-34-23-12-17(13-24(35-2)27(23)36-3)25-26-20(19-9-4-5-10-21(19)31-26)14-22(32-25)28(33)30-15-16-7-6-8-18(29)11-16/h4-14,31H,15H2,1-3H3,(H,30,33)
• InChIKey: ARKQHDWDRYWQDD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260804
• PubChem CID: 5575426

理论计算性质

• Acid pKa: 12.349044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.2219553
• LogD (pH = 7.4): 5.2219553
• Log P: 5.2219596
• 摩尔折射率: 138.4896 cm^3
• 极化性: 56.812145 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 7
• 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