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

• ChemBase编号: 638354
• 分子式: C15H10N6O2S2
• 平均质量: 370.4089
• 单一同位素质量: 370.03066559
• SMILES: c1(nc(on1)CNC(=O)c1nc(sc1)c1sccc1)c1ncccn1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C15H10N6O2S2/c22-14(9-8-25-15(19-9)10-3-1-6-24-10)18-7-11-20-13(21-23-11)12-16-4-2-5-17-12/h1-6,8H,7H2,(H,18,22)
• InChIKey: ZEPFYCIMVPPOMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.25752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4895792
• LogD (pH = 7.4): 2.4895792
• Log P: 2.4895794
• 摩尔折射率: 123.767 cm^3
• 极化性: 34.44058 Å^3
• 极化表面积: 106.69 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: 7
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.16
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 5