1-(4-oxo-4H-chromen-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 188078
• 分子式: C21H16N2O4
• 平均质量: 360.36274
• 单一同位素质量: 360.111007
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(=O)c2c(oc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2coc3c(c2=O)cccc3)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H16N2O4/c24-20-12-6-2-4-8-17(12)27-10-14(20)19-18-13(9-16(23-19)21(25)26)11-5-1-3-7-15(11)22-18/h1-8,10,16,19,22-23H,9H2,(H,25,26)
• InChIKey: KVUHRGCWHSLKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-oxo-4H-chromen-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-(4-oxochromen-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164243988
• PubChem CID: 3369769

理论计算性质

• Acid pKa: 1.4104667
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.1939909
• LogD (pH = 7.4): -0.050188553
• Log P: 0.19745214
• 摩尔折射率: 98.2383 cm^3
• 极化性: 39.07151 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds