2,7-dioxo-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-diazepane-4-carboxamide

• ChemBase编号: 446482
• 分子式: C13H13N5O4S
• 平均质量: 335.33842
• 单一同位素质量: 335.06882492
• SMILES: n1c(onc1CNC(=O)C1NC(=O)NC(=O)CC1)c1sccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C13H13N5O4S/c19-10-4-3-7(15-13(21)17-10)11(20)14-6-9-16-12(22-18-9)8-2-1-5-23-8/h1-2,5,7H,3-4,6H2,(H,14,20)(H2,15,17,19,21)
• InChIKey: SFHWLXNYPVACFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dioxo-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-diazepane-4-carboxamide
• IUPAC传统名: 2,7-dioxo-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-diazepane-4-carboxamide
• 别名: 2,7-dioxo-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.12021
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.02667298
• LogD (pH = 7.4): 0.026592558
• Log P: 0.026674006
• 摩尔折射率: 89.7802 cm^3
• 极化性: 30.412163 Å^3
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.79
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 4