2-{2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy}acetamide

• ChemBase编号: 700602
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: n1c(noc1COc1c(OCC(=O)N)cccc1)C1CC1
• Canonical SMILES: NC(=O)COc1ccccc1OCc1onc(n1)C1CC1
• InChI: InChI=1S/C14H15N3O4/c15-12(18)7-19-10-3-1-2-4-11(10)20-8-13-16-14(17-21-13)9-5-6-9/h1-4,9H,5-8H2,(H2,15,18)
• InChIKey: VMTRIUISNPOTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy}acetamide
• IUPAC传统名: 2-{2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy}acetamide
• 别名: 2-{2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.416058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2531588
• LogD (pH = 7.4): 1.2531588
• Log P: 1.2531588
• 摩尔折射率: 73.4705 cm^3
• 极化性: 27.931108 Å^3
• 极化表面积: 100.47 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: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.46
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 7