3-{[3-(difluoromethoxy)phenyl]methyl}-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 396470
• 分子式: C13H13F2NO3
• 平均质量: 269.2440264
• 单一同位素质量: 269.08634972
• SMILES: n1(c(=O)oc(c1C)C)Cc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)Cn1c(=O)oc(c1C)C)F
• InChI: InChI=1S/C13H13F2NO3/c1-8-9(2)18-13(17)16(8)7-10-4-3-5-11(6-10)19-12(14)15/h3-6,12H,7H2,1-2H3
• InChIKey: IYTTXWDNEWWRHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(difluoromethoxy)phenyl]methyl}-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 3-{[3-(difluoromethoxy)phenyl]methyl}-4,5-dimethyl-1,3-oxazol-2-one
• 别名: 3-[3-(difluoromethoxy)benzyl]-4,5-dimethyl-1,3-oxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1208003
• LogD (pH = 7.4): 3.1208003
• Log P: 3.1208003
• 摩尔折射率: 66.0144 cm^3
• 极化性: 24.38104 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.56
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4