3-[(6-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 735965
• 分子式: C13H11FN4O4
• 平均质量: 306.2492432
• 单一同位素质量: 306.07643307
• SMILES: c1(nc(no1)CN1c2c(OCC1=O)ccc(c2)F)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1C(=O)COc2c1cc(F)cc2
• InChI: InChI=1S/C13H11FN4O4/c1-15-12(20)13-16-10(17-22-13)5-18-8-4-7(14)2-3-9(8)21-6-11(18)19/h2-4H,5-6H2,1H3,(H,15,20)
• InChIKey: GFYMKMSKBQSPNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[(6-fluoro-3-oxo-2H-1,4-benzoxazin-4-yl)methyl]-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-[(6-fluoro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)methyl]-N-methyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.610394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23515739
• LogD (pH = 7.4): 0.23513325
• Log P: 0.2351577
• 摩尔折射率: 72.3491 cm^3
• 极化性: 26.368359 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 0.75
• LOG S: -2.07
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 3