3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 503904
• 分子式: C14H16FNO4
• 平均质量: 281.2795432
• 单一同位素质量: 281.10633622
• SMILES: n1(c(=O)oc(c1C)C)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(Cn2c(=O)oc(c2C)C)c(cc1OC)F
• InChI: InChI=1S/C14H16FNO4/c1-8-9(2)20-14(17)16(8)7-10-5-12(18-3)13(19-4)6-11(10)15/h5-6H,7H2,1-4H3
• InChIKey: AJRFNXMCPRQGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4,5-dimethyl-1,3-oxazol-2-one
• 别名: 3-(2-fluoro-4,5-dimethoxybenzyl)-4,5-dimethyl-1,3-oxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1790729
• LogD (pH = 7.4): 2.1790729
• Log P: 2.1790729
• 摩尔折射率: 72.6851 cm^3
• 极化性: 27.093733 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.5
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4