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

• ChemBase编号: 736610
• 分子式: C15H18F2N2O3
• 平均质量: 312.3118264
• 单一同位素质量: 312.12854889
• SMILES: c1(nc(c(o1)C)CN(CCO)CCO)c1c(ccc(c1)F)F
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cc(F)ccc1F)CCO
• InChI: InChI=1S/C15H18F2N2O3/c1-10-14(9-19(4-6-20)5-7-21)18-15(22-10)12-8-11(16)2-3-13(12)17/h2-3,8,20-21H,4-7,9H2,1H3
• InChIKey: FNFMUWFIQGATLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-hydroxyethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-hydroxyethyl)amino)ethanol
• 别名: 2,2'-({[2-(2,5-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): -0.5305031
• LogD (pH = 7.4): 0.893692
• Log P: 1.0675373
• 摩尔折射率: 88.0566 cm^3
• 极化性: 29.758509 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: -1.57
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7