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

• ChemBase编号: 221525
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H31N3O2/c27-22(24-17-8-4-2-1-3-5-9-17)12-13-23(28)26-15-14-21-19(16-26)18-10-6-7-11-20(18)25-21/h6-7,10-11,17,25H,1-5,8-9,12-16H2,(H,24,27)
• InChIKey: RWTMVMAQAKKVIJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277435
• PubChem CID: 29147565

理论计算性质

• Acid pKa: 15.348197
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9014904
• LogD (pH = 7.4): 2.9014912
• Log P: 2.9014912
• 摩尔折射率: 111.0843 cm^3
• 极化性: 44.11907 Å^3
• 极化表面积: 65.2 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