2-({[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-hydroxyethyl)amino)ethan-1-ol

• ChemBase编号: 780188
• 分子式: C15H18F2N2O3
• 平均质量: 312.3118264
• 单一同位素质量: 312.12854889
• SMILES: n1c(oc(c1CN(CCO)CCO)C)c1cc(cc(c1)F)F
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cc(F)cc(c1)F)CCO
• InChI: InChI=1S/C15H18F2N2O3/c1-10-14(9-19(2-4-20)3-5-21)18-15(22-10)11-6-12(16)8-13(17)7-11/h6-8,20-21H,2-5,9H2,1H3
• InChIKey: FMIXGLUFICUHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-hydroxyethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-hydroxyethyl)amino)ethanol
• 别名: 2,2'-({[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}imino)diethanol

理论计算性质

JChem

• Acid pKa: 15.291347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54870003
• LogD (pH = 7.4): 0.8873693
• Log P: 1.0675373
• 摩尔折射率: 88.0566 cm^3
• 极化性: 29.753202 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -1.99
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7