N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 709478
• 分子式: C15H14N4O3S2
• 平均质量: 362.42666
• 单一同位素质量: 362.05073233
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H14N4O3S2/c20-13(9-8-24-15(17-9)11-4-2-6-23-11)16-7-12-18-14(22-19-12)10-3-1-5-21-10/h2,4,6,8,10H,1,3,5,7H2,(H,16,20)
• InChIKey: MCGPTQQZIYXTNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.309975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1936002
• LogD (pH = 7.4): 2.1936004
• Log P: 2.1936004
• 摩尔折射率: 99.7808 cm^3
• 极化性: 33.933765 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.58
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5