N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 823825
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n1c(noc1C(C)C)CN(C(=O)CSc1ncccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CSc1ccccn1
• InChI: InChI=1S/C14H18N4O2S/c1-10(2)14-16-11(17-20-14)8-18(3)13(19)9-21-12-6-4-5-7-15-12/h4-7,10H,8-9H2,1-3H3
• InChIKey: NTBGXOCEHBWWKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.744797
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.290062
• LogD (pH = 7.4): 2.2929044
• Log P: 2.2929406
• 摩尔折射率: 83.2028 cm^3
• 极化性: 31.248482 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 1.21
• LOG S: -2.47
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6