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

• ChemBase编号: 221703
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NCc1occc1
• Canonical SMILES: O=C(NCc1ccco1)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H21N3O3/c24-19(21-12-14-4-3-11-26-14)7-8-20(25)23-10-9-18-16(13-23)15-5-1-2-6-17(15)22-18/h1-6,11,22H,7-10,12-13H2,(H,21,24)
• InChIKey: MJAJLNVZMGSGSD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277613
• PubChem CID: 29148029

理论计算性质

• Acid pKa: 13.809911
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9978029
• LogD (pH = 7.4): 0.9978029
• Log P: 0.99780303
• 摩尔折射率: 97.8716 cm^3
• 极化性: 38.398403 Å^3
• 极化表面积: 78.34 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