5-(1-acetylpyrrolidin-2-yl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 387378
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: N1(C(c2sc(C(=O)NCc3nc(no3)COC)cc2)CCC1)C(=O)C
• Canonical SMILES: COCc1noc(n1)CNC(=O)c1ccc(s1)C1CCCN1C(=O)C
• InChI: InChI=1S/C16H20N4O4S/c1-10(21)20-7-3-4-11(20)12-5-6-13(25-12)16(22)17-8-15-18-14(9-23-2)19-24-15/h5-6,11H,3-4,7-9H2,1-2H3,(H,17,22)
• InChIKey: WQNSWKLPTRUITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-acetylpyrrolidin-2-yl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(1-acetylpyrrolidin-2-yl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• 别名: 5-(1-acetyl-2-pyrrolidinyl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7470887
• LogD (pH = 7.4): 0.7470884
• Log P: 0.74708873
• 摩尔折射率: 92.3657 cm^3
• 极化性: 34.45334 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -1.36
• LOG S: -2.0
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6