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

• ChemBase编号: 570488
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: c1(nc(c(o1)C)CN(CCC(O)(C)C)C)c1c(c(F)ccc1)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1F)F)CCC(O)(C)C
• InChI: InChI=1S/C17H22F2N2O2/c1-11-14(10-21(4)9-8-17(2,3)22)20-16(23-11)12-6-5-7-13(18)15(12)19/h5-7,22H,8-10H2,1-4H3
• InChIKey: OZWNAWHHBSNJEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3655912
• LogD (pH = 7.4): 2.0610418
• Log P: 2.5147507
• 摩尔折射率: 95.6867 cm^3
• 极化性: 32.742294 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: 2.52
• LOG S: -2.71
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6