1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 678826
• 分子式: C16H16FN5O5
• 平均质量: 377.3271432
• 单一同位素质量: 377.11354686
• SMILES: n1c(onc1CNC(=O)Nc1cc2c(OCC(=O)N2)c(c1)F)C1OCCC1
• Canonical SMILES: O=C(Nc1cc(F)c2c(c1)NC(=O)CO2)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H16FN5O5/c17-9-4-8(5-10-14(9)26-7-13(23)20-10)19-16(24)18-6-12-21-15(27-22-12)11-2-1-3-25-11/h4-5,11H,1-3,6-7H2,(H,20,23)(H2,18,19,24)
• InChIKey: LVNQTTBTROSRDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC传统名: 1-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• 别名: N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.257282
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.81025493
• LogD (pH = 7.4): 0.8101974
• Log P: 0.81025565
• 摩尔折射率: 92.3977 cm^3
• 极化性: 33.207237 Å^3
• 极化表面积: 127.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.06
• LOG S: -3.21
• 极化表面积: 127.61 Å^2
• 可自由旋转的化学键: 4