ethyl 4-[(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino]benzoate

• ChemBase编号: 179874
• 分子式: C19H14ClNO4
• 平均质量: 355.77176
• 单一同位素质量: 355.06113561
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)Cl)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC1=C(Cl)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C19H14ClNO4/c1-2-25-19(24)11-7-9-12(10-8-11)21-16-15(20)17(22)13-5-3-4-6-14(13)18(16)23/h3-10,21H,2H2,1H3
• InChIKey: IYGBECVAFHNTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino]benzoate
• IUPAC传统名: ethyl 4-[(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino]benzoate
• 别名: KTJ-740; NQ-12

登记号

• PubChem SID: 164235784
• PubChem CID: 4351148

理论计算性质

• Acid pKa: 10.880634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1591976
• LogD (pH = 7.4): 3.159063
• Log P: 3.1591995
• 摩尔折射率: 97.7063 cm^3
• 极化性: 35.689083 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: GPIIb/IIIa Antagonist; Inositol-1,4,5-Triphosphate-Antagonist; Thromboxane Antagonist A2

产品相关信息

• 应用领域: Antiaggregant; Thrombolytic

参考文献

• Yuk D-Y; Ryu C-K; Hong J-T; Chung K-H; Yun Y-P; et al Antithrombotic and antiplatelet activities of 2-chloro-3-[4-(ethylcarboxy)- phenyl]-amino-1,4-naphthoquinone (NQ12),
• a newly synthesized 1,4-naphthoquinone derivative. Biochem.Pharmacol., 60, No 7, 1001-8, 2000