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

• ChemBase编号: 665852
• 分子式: C13H18N4O2S2
• 平均质量: 326.43762
• 单一同位素质量: 326.08711784
• SMILES: s1c(nnc1C)SCC(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)CSc1nnc(s1)C)C
• InChI: InChI=1S/C13H18N4O2S2/c1-8(2)4-11-5-10(17-19-11)6-14-12(18)7-20-13-16-15-9(3)21-13/h5,8H,4,6-7H2,1-3H3,(H,14,18)
• InChIKey: GZOMMWFEXJEYBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.678163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3913652
• LogD (pH = 7.4): 1.3913665
• Log P: 1.3913685
• 摩尔折射率: 85.3689 cm^3
• 极化性: 31.779854 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.39
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7