4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(3,4,5-trimethoxyphenyl)butanamide

• ChemBase编号: 221710
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)NC(=O)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H27N3O5/c1-30-20-12-15(13-21(31-2)24(20)32-3)25-22(28)8-9-23(29)27-11-10-19-17(14-27)16-6-4-5-7-18(16)26-19/h4-7,12-13,26H,8-11,14H2,1-3H3,(H,25,28)
• InChIKey: GEXWASYIAXAHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(3,4,5-trimethoxyphenyl)butanamide
• IUPAC传统名: 4-oxo-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(3,4,5-trimethoxyphenyl)butanamide

登记号

• PubChem SID: 164277620
• PubChem CID: 29148045

理论计算性质

• Acid pKa: 13.867542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7576379
• LogD (pH = 7.4): 1.7576377
• Log P: 1.757638
• 摩尔折射率: 121.8161 cm^3
• 极化性: 47.2428 Å^3
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 7
• 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