N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 546190
• 分子式: C10H12N4O2S2
• 平均质量: 284.35788
• 单一同位素质量: 284.04016764
• SMILES: s1c(nnc1C)SCC(=O)NCc1noc(c1)C
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCc1noc(c1)C
• InChI: InChI=1S/C10H12N4O2S2/c1-6-3-8(14-16-6)4-11-9(15)5-17-10-13-12-7(2)18-10/h3H,4-5H2,1-2H3,(H,11,15)
• InChIKey: MCIQXUIBFHBGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[(5-methyl-3-isoxazolyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 12.340109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13725473
• LogD (pH = 7.4): 0.13725391
• Log P: 0.13725837
• 摩尔折射率: 71.6953 cm^3
• 极化性: 26.310873 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: -0.51
• LOG S: -3.19
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5