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

• ChemBase编号: 221647
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2)NCc1cccnc1
• InChI: InChI=1S/C21H22N4O2/c26-20(23-13-15-4-3-10-22-12-15)7-8-21(27)25-11-9-19-17(14-25)16-5-1-2-6-18(16)24-19/h1-6,10,12,24H,7-9,11,13-14H2,(H,23,26)
• InChIKey: UFPVXLULKQDMGP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277557
• PubChem CID: 29147899

理论计算性质

• Acid pKa: 15.111914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64734465
• LogD (pH = 7.4): 0.7188702
• Log P: 0.719884
• 摩尔折射率: 103.3238 cm^3
• 极化性: 40.64102 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 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