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

• ChemBase编号: 663963
• 分子式: C16H20F2N2O2
• 平均质量: 310.3390064
• 单一同位素质量: 310.14928433
• SMILES: c1(nc(c(o1)C)CN(C(C)C)CCO)c1c(c(F)ccc1)F
• Canonical SMILES: OCCN(C(C)C)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C16H20F2N2O2/c1-10(2)20(7-8-21)9-14-11(3)22-16(19-14)12-5-4-6-13(17)15(12)18/h4-6,10,21H,7-9H2,1-3H3
• InChIKey: KDTHKKGVKCVEGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24291623
• LogD (pH = 7.4): 1.976291
• Log P: 2.5310223
• 摩尔折射率: 90.9317 cm^3
• 极化性: 30.91164 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.23
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5