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

• ChemBase编号: 503804
• 分子式: C14H16F2N2O2
• 平均质量: 282.2858464
• 单一同位素质量: 282.1179842
• SMILES: n1c(oc(c1CN(CCO)C)C)c1cc(cc(c1)F)F
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C14H16F2N2O2/c1-9-13(8-18(2)3-4-19)17-14(20-9)10-5-11(15)7-12(16)6-10/h5-7,19H,3-4,8H2,1-2H3
• InChIKey: SNOOEYMRXOKXTA-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}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.024307717
• LogD (pH = 7.4): 1.5112519
• Log P: 1.7576393
• 摩尔折射率: 81.7643 cm^3
• 极化性: 27.25317 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.7
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5