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

• ChemBase编号: 744423
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1c(onc1CNC(=O)Cc1nc(sc1)c1ccccc1)C(C)C
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H18N4O2S/c1-11(2)16-20-14(21-23-16)9-18-15(22)8-13-10-24-17(19-13)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,22)
• InChIKey: NPSXTKDJORXGTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.567965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4957228
• LogD (pH = 7.4): 3.495869
• Log P: 3.4958735
• 摩尔折射率: 102.404 cm^3
• 极化性: 35.278236 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: 1.94
• LOG S: -3.35
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6