5-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 747611
• 分子式: C9H8ClN3O2S
• 平均质量: 257.69672
• 单一同位素质量: 257.00257519
• SMILES: n1nc(oc1CNC(=O)c1sc(cc1)Cl)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C9H8ClN3O2S/c1-5-12-13-8(15-5)4-11-9(14)6-2-3-7(10)16-6/h2-3H,4H2,1H3,(H,11,14)
• InChIKey: RNVPSRVWCRDQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]thiophene-2-carboxamide
• 别名: 5-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.246364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6326282
• LogD (pH = 7.4): 0.63262767
• Log P: 0.6326282
• 摩尔折射率: 60.1936 cm^3
• 极化性: 22.304756 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.18
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3