N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(thiophen-2-yl)butanamide

• ChemBase编号: 706228
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1c(oc(n1)CNC(=O)CCCc1sccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1nnc(o1)c1ccccc1)CCCc1cccs1
• InChI: InChI=1S/C17H17N3O2S/c21-15(10-4-8-14-9-5-11-23-14)18-12-16-19-20-17(22-16)13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,18,21)
• InChIKey: CLDMHVJGMKNJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(thiophen-2-yl)butanamide
• 别名: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.898661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6335957
• LogD (pH = 7.4): 2.6335945
• Log P: 2.6335957
• 摩尔折射率: 100.2972 cm^3
• 极化性: 34.382072 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.07
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7