5-phenyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 743411
• 分子式: C20H16N4O2S
• 平均质量: 376.43164
• 单一同位素质量: 376.09939677
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C20H16N4O2S/c25-19(17-12-18(26-24-17)14-4-2-1-3-5-14)22-11-8-16-13-27-20(23-16)15-6-9-21-10-7-15/h1-7,9-10,12-13H,8,11H2,(H,22,25)
• InChIKey: XBAQFIGBKHGGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-phenyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-phenyl-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.745906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.870733
• LogD (pH = 7.4): 2.8739893
• Log P: 2.8740327
• 摩尔折射率: 113.0597 cm^3
• 极化性: 40.53781 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.99
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6