2-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}-N-phenylbutanamide

• ChemBase编号: 732936
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(Nc1ccccc1)C(N(Cc1onc(c1)CC)C)CC
• Canonical SMILES: CCC(C(=O)Nc1ccccc1)N(Cc1onc(c1)CC)C
• InChI: InChI=1S/C17H23N3O2/c1-4-13-11-15(22-19-13)12-20(3)16(5-2)17(21)18-14-9-7-6-8-10-14/h6-11,16H,4-5,12H2,1-3H3,(H,18,21)
• InChIKey: DRASEBSHQKSRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}-N-phenylbutanamide
• IUPAC传统名: 2-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}-N-phenylbutanamide
• 别名: 2-[[(3-ethylisoxazol-5-yl)methyl](methyl)amino]-N-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.359497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9096662
• LogD (pH = 7.4): 2.9717479
• Log P: 3.034667
• 摩尔折射率: 88.5184 cm^3
• 极化性: 33.27617 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.66
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7