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

• ChemBase编号: 204721
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ncc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O2/c1-26-15-8-6-14(7-9-15)10-11-22-21(25)19-12-17-16-4-2-3-5-18(16)24-20(17)13-23-19/h2-9,12-13,24H,10-11H2,1H3,(H,22,25)
• InChIKey: WIEWTKCSNRTLFJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260631
• PubChem CID: 1770151

理论计算性质

• Acid pKa: 12.417956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1888278
• LogD (pH = 7.4): 3.1888392
• Log P: 3.188843
• 摩尔折射率: 100.7492 cm^3
• 极化性: 40.840485 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