N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 463012
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1=C(CC(O1)CNC(=O)COc1ccc(C(=O)CC)cc1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)COc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C17H22N2O4/c1-3-13-9-15(23-19-13)10-18-17(21)11-22-14-7-5-12(6-8-14)16(20)4-2/h5-8,15H,3-4,9-11H2,1-2H3,(H,18,21)
• InChIKey: DVDNPMLHPSJBBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.70449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9843768
• LogD (pH = 7.4): 1.989252
• Log P: 1.9893147
• 摩尔折射率: 85.3216 cm^3
• 极化性: 33.236115 Å^3
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.31
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 8