3-[2-(4-fluorophenoxy)ethyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 591846
• 分子式: C13H14FNO3
• 平均质量: 251.2535632
• 单一同位素质量: 251.09577153
• SMILES: c1(=O)n(c(c(o1)C)C)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCn1c(=O)oc(c1C)C
• InChI: InChI=1S/C13H14FNO3/c1-9-10(2)18-13(16)15(9)7-8-17-12-5-3-11(14)4-6-12/h3-6H,7-8H2,1-2H3
• InChIKey: OXDLPCDBHULDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenoxy)ethyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 3-[2-(4-fluorophenoxy)ethyl]-4,5-dimethyl-1,3-oxazol-2-one
• 别名: 3-[2-(4-fluorophenoxy)ethyl]-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): 2.4139917
• LogD (pH = 7.4): 2.4139917
• Log P: 2.4139917
• 摩尔折射率: 65.6983 cm^3
• 极化性: 24.545773 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: 2.93
• LOG S: -3.54
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4