2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl}acetic acid

• ChemBase编号: 1892
• 分子式: C17H11BrClFN2O4
• 平均质量: 441.6356432
• 单一同位素质量: 439.95747474
• SMILES: c1cc2c(cc1Cl)n(c(=O)n(c2=O)Cc1c(cc(cc1)Br)F)CC(=O)O
• Canonical SMILES: Brc1ccc(c(c1)F)Cn1c(=O)c2ccc(cc2n(c1=O)CC(=O)O)Cl
• InChI: InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
• InChIKey: SXONDGSPUVNZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl}acetic acid
• IUPAC传统名: zenarestat
• 别名: [3-(4-Bromo-2-Fluoro-Benzyl)-7-Chloro-2,4-Dioxo-3,4-Dihydro-2h-Quinazolin-1-Yl]-Acetic Acid

登记号

• PubChem SID: 160965347; 46507491
• PubChem CID: 5724

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4771751
• LogD (pH = 7.4): 0.15296261
• Log P: 3.5526454
• 摩尔折射率: 95.1299 cm^3
• 极化性: 35.82835 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.4126523

ALOGPS 2.1

• Log P: 3.26
• LOG S: -4.64
• 溶解度: 1.01e-02 g/l

详细说明

DrugBank - DB02132

Drug information: experimental