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

• ChemBase编号: 206502
• 分子式: C27H22ClN3O3
• 平均质量: 471.93488
• 单一同位素质量: 471.13496926
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OC)OC)C(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COc1cc(ccc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C27H22ClN3O3/c1-33-23-11-10-17(13-24(23)34-2)25-26-20(19-8-3-4-9-21(19)30-26)14-22(31-25)27(32)29-15-16-6-5-7-18(28)12-16/h3-14,30H,15H2,1-2H3,(H,29,32)
• InChIKey: RKWSENBATCYOJS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262412
• PubChem CID: 5576257

理论计算性质

• Acid pKa: 12.379382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.379626
• LogD (pH = 7.4): 5.3796268
• Log P: 5.379631
• 摩尔折射率: 132.0264 cm^3
• 极化性: 54.31674 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6
• 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