N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 445754
• 分子式: C15H14N2O4S
• 平均质量: 318.34766
• 单一同位素质量: 318.06742794
• SMILES: c1(C(=O)NC2CS(=O)(=O)C=C2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H14N2O4S/c1-10-13(14(17-21-10)11-5-3-2-4-6-11)15(18)16-12-7-8-22(19,20)9-12/h2-8,12H,9H2,1H3,(H,16,18)
• InChIKey: NNUWSEMOZCQIGC-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-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-methyl-3-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.943201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7409919
• LogD (pH = 7.4): 0.74099284
• Log P: 0.74099296
• 摩尔折射率: 81.8501 cm^3
• 极化性: 32.459023 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: -0.09
• LOG S: -2.75
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3