propan-2-yl (2S)-2-ethyl-7-fluoro-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

• ChemBase编号: 5517
• 分子式: C14H17FN2O3
• 平均质量: 280.2947832
• 单一同位素质量: 280.12232063
• SMILES: C1(=O)[C@H](CC)N(c2c(ccc(c2)F)N1)C(=O)OC(C)C
• Canonical SMILES: CC[C@H]1C(=O)Nc2c(N1C(=O)OC(C)C)cc(cc2)F
• InChI: InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1
• InChIKey: KELNNWMENBUHNS-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (2S)-2-ethyl-7-fluoro-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
• IUPAC传统名: isopropyl (2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxaline-1-carboxylate
• 别名: ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE

登记号

• PubChem SID: 160968945; 99444355
• PubChem CID: 154048

理论计算性质

JChem

• Acid pKa: 12.280248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6407242
• LogD (pH = 7.4): 2.640719
• Log P: 2.6407244
• 摩尔折射率: 72.3661 cm^3
• 极化性: 27.162663 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.97
• LOG S: -2.24
• 溶解度: 1.62e+00 g/l

详细说明

DrugBank - DB07884

Drug information: experimental