3-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 416089
• 分子式: C10H8N4O3S
• 平均质量: 264.26052
• 单一同位素质量: 264.03171114
• SMILES: N1(C(=O)NCC1=O)Cc1nc(no1)c1sccc1
• Canonical SMILES: O=C1NCC(=O)N1Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C10H8N4O3S/c15-8-4-11-10(16)14(8)5-7-12-9(13-17-7)6-2-1-3-18-6/h1-3H,4-5H2,(H,11,16)
• InChIKey: BVLNLKCABHRKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• 别名: 3-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.388181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6546151
• LogD (pH = 7.4): 0.6545714
• Log P: 0.65461564
• 摩尔折射率: 72.7995 cm^3
• 极化性: 23.635801 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.48
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3