3-(2,5-dioxoimidazolidin-4-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 733605
• 分子式: C14H15N5O4S
• 平均质量: 349.365
• 单一同位素质量: 349.08447499
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: O=C(NCc1noc(n1)Cc1cccs1)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C14H15N5O4S/c20-11(4-3-9-13(21)18-14(22)16-9)15-7-10-17-12(23-19-10)6-8-2-1-5-24-8/h1-2,5,9H,3-4,6-7H2,(H,15,20)(H2,16,18,21,22)
• InChIKey: CTXDZWPFAXNLSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.617356
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.26088554
• LogD (pH = 7.4): 0.25831643
• Log P: 0.26091844
• 摩尔折射率: 83.8412 cm^3
• 极化性: 31.497015 Å^3
• 极化表面积: 126.22 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: 6
• 质子供体: 3
• Log P: -1.26
• LOG S: -1.98
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 7