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

• ChemBase编号: 774928
• 分子式: C15H14FN3O4
• 平均质量: 319.2877632
• 单一同位素质量: 319.09683416
• SMILES: N1(c2c(OCC1=O)ccc(c2)F)Cc1nc(on1)C1OCCC1
• Canonical SMILES: Fc1ccc2c(c1)N(Cc1noc(n1)C1CCCO1)C(=O)CO2
• InChI: InChI=1S/C15H14FN3O4/c16-9-3-4-11-10(6-9)19(14(20)8-22-11)7-13-17-15(23-18-13)12-2-1-5-21-12/h3-4,6,12H,1-2,5,7-8H2
• InChIKey: XGIQSXJJSLKVQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3557284
• LogD (pH = 7.4): 1.3557284
• Log P: 1.3557284
• 摩尔折射率: 77.0772 cm^3
• 极化性: 28.902283 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.37
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 3