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

• ChemBase编号: 210945
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O/c1-3-12-23-22(26)19-13-17-16-6-4-5-7-18(16)24-21(17)20(25-19)15-10-8-14(2)9-11-15/h4-11,13,24H,3,12H2,1-2H3,(H,23,26)
• InChIKey: XZZQZTFXIPMMHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266855
• PubChem CID: 5580301

理论计算性质

• Acid pKa: 12.4001465
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.7592015
• LogD (pH = 7.4): 4.7592034
• Log P: 4.7592072
• 摩尔折射率: 103.9964 cm^3
• 极化性: 43.424744 Å^3
• 极化表面积: 57.78 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