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

• ChemBase编号: 764327
• 分子式: C13H12FN3O3S
• 平均质量: 309.3160832
• 单一同位素质量: 309.05834048
• SMILES: N1(c2c(OCC1=O)ccc(c2)F)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CN1C(=O)COc2c1cc(F)cc2
• InChI: InChI=1S/C13H12FN3O3S/c1-21-7-11-15-12(20-16-11)5-17-9-4-8(14)2-3-10(9)19-6-13(17)18/h2-4H,5-7H2,1H3
• InChIKey: ZLQCACLDDPWUPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5872378
• LogD (pH = 7.4): 1.5872378
• Log P: 1.5872378
• 摩尔折射率: 75.8177 cm^3
• 极化性: 28.275465 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.13
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4