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

• ChemBase编号: 371434
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: n1c(noc1CNC(=O)Cc1nc(sc1)C)Cc1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H16N4O2S/c1-11-18-13(10-23-11)8-15(21)17-9-16-19-14(20-22-16)7-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,17,21)
• InChIKey: LGMRNJIQIDYZBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.27165
• LogD (pH = 7.4): 2.2729957
• Log P: 2.2730198
• 摩尔折射率: 87.2636 cm^3
• 极化性: 32.70359 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: 0.99
• LOG S: -2.44
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6