1-(4-ethoxy-3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 204114
• 分子式: C27H24N4O3
• 平均质量: 452.50446
• 单一同位素质量: 452.18484065
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCc1cnccc1
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C27H24N4O3/c1-3-34-23-11-10-18(13-24(23)33-2)25-26-20(19-8-4-5-9-21(19)30-26)14-22(31-25)27(32)29-16-17-7-6-12-28-15-17/h4-15,30H,3,16H2,1-2H3,(H,29,32)
• InChIKey: HLXLNEUTLVXRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(4-ethoxy-3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164260024
• PubChem CID: 5574666

理论计算性质

• Acid pKa: 12.378886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.842189
• LogD (pH = 7.4): 3.9137042
• Log P: 3.9147217
• 摩尔折射率: 129.8133 cm^3
• 极化性: 53.42793 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds