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

• ChemBase编号: 447843
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: n1c(onc1COC)CN(C(=O)COc1ccc(C(=O)CC)cc1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)COc1ccc(cc1)C(=O)CC)CC
• InChI: InChI=1S/C18H23N3O5/c1-4-15(22)13-6-8-14(9-7-13)25-12-18(23)21(5-2)10-17-19-16(11-24-3)20-26-17/h6-9H,4-5,10-12H2,1-3H3
• InChIKey: SPLXABAHSWYNBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.347805
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4458156
• LogD (pH = 7.4): 1.4458156
• Log P: 1.4458156
• 摩尔折射率: 95.6332 cm^3
• 极化性: 36.14974 Å^3
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.59
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 10