N-[2-(4-methoxyphenyl)ethyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 206972
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O2/c1-14-21-18(17-5-3-4-6-19(17)25-21)13-20(24-14)22(26)23-12-11-15-7-9-16(27-2)10-8-15/h3-10,13,25H,11-12H2,1-2H3,(H,23,26)
• InChIKey: ZYSLKJGRTJFPNS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262882
• PubChem CID: 5576752

理论计算性质

• Acid pKa: 12.919508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3201306
• LogD (pH = 7.4): 3.320211
• Log P: 3.320213
• 摩尔折射率: 105.3407 cm^3
• 极化性: 42.605854 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 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