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

• ChemBase编号: 364311
• 分子式: C15H13ClN4O2S2
• 平均质量: 380.87232
• 单一同位素质量: 380.01684536
• SMILES: s1c(nnc1C)SCC(=O)NCc1noc(c1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCc1noc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H13ClN4O2S2/c1-9-18-19-15(24-9)23-8-14(21)17-7-12-6-13(22-20-12)10-2-4-11(16)5-3-10/h2-6H,7-8H2,1H3,(H,17,21)
• InChIKey: DXSSALJFQNESHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.214105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1089654
• LogD (pH = 7.4): 2.1089623
• Log P: 2.1089683
• 摩尔折射率: 96.3641 cm^3
• 极化性: 37.273346 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: 1.84
• LOG S: -3.55
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6