4-{5,11-dioxo-5H,6H,11H-indeno[1,2-c]isoquinolin-6-yl}butanoic acid

• ChemBase编号: 5786
• 分子式: C20H15NO4
• 平均质量: 333.3374
• 单一同位素质量: 333.10010797
• SMILES: c1cccc2c1c1c(n(c2=O)CCCC(=O)O)c2c(C1=O)cccc2
• Canonical SMILES: OC(=O)CCCn1c2c3ccccc3C(=O)c2c2c(c1=O)cccc2
• InChI: InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)
• InChIKey: AHIJTWCJGCWHMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5,11-dioxo-5H,6H,11H-indeno[1,2-c]isoquinolin-6-yl}butanoic acid
• IUPAC传统名: 4-{5,11-dioxoindeno[1,2-c]isoquinolin-6-yl}butanoic acid
• 别名: 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE

登记号

• PubChem SID: 160969213; 99444630
• PubChem CID: 5288720

理论计算性质

JChem

• Acid pKa: 3.7271097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34893328
• LogD (pH = 7.4): -1.1727993
• Log P: 2.121548
• 摩尔折射率: 93.3129 cm^3
• 极化性: 34.650684 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.79
• LOG S: -4.24
• 溶解度: 1.92e-02 g/l

详细说明

DrugBank - DB08159

Drug information: experimental