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

• ChemBase编号: 210893
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCCCC
• Canonical SMILES: CCCCCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H25N3O/c1-3-4-7-14-25-24(28)21-15-19-18-8-5-6-9-20(18)26-23(19)22(27-21)17-12-10-16(2)11-13-17/h5-6,8-13,15,26H,3-4,7,14H2,1-2H3,(H,25,28)
• InChIKey: JDKXWGVDSVERQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266803
• PubChem CID: 5580268

理论计算性质

• Acid pKa: 12.400141
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.648339
• LogD (pH = 7.4): 5.6483407
• Log P: 5.6483445
• 摩尔折射率: 113.1984 cm^3
• 极化性: 47.117897 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds