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

• ChemBase编号: 221497
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2)NCCc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-22(24-14-12-17-6-2-1-3-7-17)10-11-23(28)26-15-13-21-19(16-26)18-8-4-5-9-20(18)25-21/h1-9,25H,10-16H2,(H,24,27)
• InChIKey: DUVYEDFZIZGXEU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277407
• PubChem CID: 29147494

理论计算性质

• Acid pKa: 15.349325
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2262175
• LogD (pH = 7.4): 2.2262175
• Log P: 2.2262175
• 摩尔折射率: 110.2357 cm^3
• 极化性: 43.403755 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 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