N-(2-hydroxyethyl)-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 204928
• 分子式: C20H17N3O2
• 平均质量: 331.36788
• 单一同位素质量: 331.1320768
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H17N3O2/c24-11-10-21-20(25)17-12-15-14-8-4-5-9-16(14)22-19(15)18(23-17)13-6-2-1-3-7-13/h1-9,12,22,24H,10-11H2,(H,21,25)
• InChIKey: MTRRSSCWFYIGSN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260838
• PubChem CID: 5575448

理论计算性质

• Acid pKa: 12.376363
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6763484
• LogD (pH = 7.4): 2.6763496
• Log P: 2.6763537
• 摩尔折射率: 95.9749 cm^3
• 极化性: 40.35788 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 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