{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(propan-2-yl)amine

• ChemBase编号: 337293
• 分子式: C15H19FN2O
• 平均质量: 262.3225632
• 单一同位素质量: 262.14814146
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN(C(C)C)C
• Canonical SMILES: CN(C(C)C)Cc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C15H19FN2O/c1-10(2)18(4)9-14-11(3)19-15(17-14)12-6-5-7-13(16)8-12/h5-8,10H,9H2,1-4H3
• InChIKey: GYZPGUBXXLNQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(propan-2-yl)amine
• IUPAC传统名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)methylamine
• 别名: N-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-2-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.59588677
• LogD (pH = 7.4): 2.3617303
• Log P: 3.0784223
• 摩尔折射率: 84.423 cm^3
• 极化性: 28.728321 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.65
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3