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

• ChemBase编号: 755053
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(nnc(o1)CC)CN(C(=O)COc1ccc(C(=O)CC)cc1)CC
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)COc1ccc(cc1)C(=O)CC)CC
• InChI: InChI=1S/C18H23N3O4/c1-4-15(22)13-7-9-14(10-8-13)24-12-18(23)21(6-3)11-17-20-19-16(5-2)25-17/h7-10H,4-6,11-12H2,1-3H3
• InChIKey: IGLIPHZVAHBBAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.347898
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1516385
• LogD (pH = 7.4): 1.1516385
• Log P: 1.1516386
• 摩尔折射率: 93.9325 cm^3
• 极化性: 35.347767 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.45
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 9