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

• ChemBase编号: 430107
• 分子式: C11H12N4O2S
• 平均质量: 264.30358
• 单一同位素质量: 264.06809664
• SMILES: n1nc(oc1CNC(=O)CSc1ccncc1)C
• Canonical SMILES: O=C(NCc1nnc(o1)C)CSc1ccncc1
• InChI: InChI=1S/C11H12N4O2S/c1-8-14-15-11(17-8)6-13-10(16)7-18-9-2-4-12-5-3-9/h2-5H,6-7H2,1H3,(H,13,16)
• InChIKey: LYXPSTQKIYUWNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.790807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2326396
• LogD (pH = 7.4): -1.1321875
• Log P: -1.1306826
• 摩尔折射率: 68.917 cm^3
• 极化性: 25.740915 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.04
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5