N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 787644
• 分子式: C14H12N2O4S
• 平均质量: 304.32108
• 单一同位素质量: 304.05177787
• SMILES: S1(=O)(=O)CC(NC(=O)c2noc(c2)c2ccccc2)C=C1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H12N2O4S/c17-14(15-11-6-7-21(18,19)9-11)12-8-13(20-16-12)10-4-2-1-3-5-10/h1-8,11H,9H2,(H,15,17)
• InChIKey: XYBMWIZGTVTKRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.859752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46143275
• LogD (pH = 7.4): 0.46143144
• Log P: 0.46143275
• 摩尔折射率: 76.5779 cm^3
• 极化性: 30.705526 Å^3
• 极化表面积: 89.27 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: -0.16
• LOG S: -2.59
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3