N-(3-hydroxypropyl)-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 210787
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O2/c1-14-7-9-15(10-8-14)20-21-17(16-5-2-3-6-18(16)24-21)13-19(25-20)22(27)23-11-4-12-26/h2-3,5-10,13,24,26H,4,11-12H2,1H3,(H,23,27)
• InChIKey: PJUCNQAYJGDTTH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266697
• PubChem CID: 5580201

理论计算性质

• Acid pKa: 12.399963
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2497287
• LogD (pH = 7.4): 3.2497308
• Log P: 3.2497346
• 摩尔折射率: 105.8815 cm^3
• 极化性: 43.968716 Å^3
• 极化表面积: 78.01 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