4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 225611
• 分子式: C21H17N3O2
• 平均质量: 343.37858
• 单一同位素质量: 343.1320768
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H17N3O2/c25-20-11-15(13-5-1-4-8-18(13)23-20)21(26)24-10-9-19-16(12-24)14-6-2-3-7-17(14)22-19/h1-8,11,22H,9-10,12H2,(H,23,25)
• InChIKey: LFFANJJFRHIHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-quinolin-2-one

登记号

• PubChem SID: 164281521
• PubChem CID: 41267802

理论计算性质

• Acid pKa: 13.3736
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2830462
• LogD (pH = 7.4): 2.2830617
• Log P: 2.2830622
• 摩尔折射率: 101.8906 cm^3
• 极化性: 38.79511 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 1
• 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