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

• ChemBase编号: 711444
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: n1c(noc1CCNC(=O)Cc1cnccc1)C1CC1
• Canonical SMILES: O=C(Cc1cccnc1)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C14H16N4O2/c19-12(8-10-2-1-6-15-9-10)16-7-5-13-17-14(18-20-13)11-3-4-11/h1-2,6,9,11H,3-5,7-8H2,(H,16,19)
• InChIKey: ZWQGUGXZBVEKQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.647709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87813926
• LogD (pH = 7.4): 0.95866567
• Log P: 0.9598209
• 摩尔折射率: 73.2063 cm^3
• 极化性: 27.46319 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.11
• LOG S: -0.25
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6