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

• ChemBase编号: 207862
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCCOCCCC
• Canonical SMILES: CCCCOCCCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H29N3O2/c1-3-4-15-31-16-7-14-27-26(30)23-17-21-20-8-5-6-9-22(20)28-25(21)24(29-23)19-12-10-18(2)11-13-19/h5-6,8-13,17,28H,3-4,7,14-16H2,1-2H3,(H,27,30)
• InChIKey: XCJMVCHTGZLJAT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263772
• PubChem CID: 5577543

理论计算性质

• Acid pKa: 12.400091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.2167544
• LogD (pH = 7.4): 5.2167563
• Log P: 5.21676
• 摩尔折射率: 124.5063 cm^3
• 极化性: 51.43386 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 9
• 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