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

• ChemBase编号: 417633
• 分子式: C11H14N2O4S
• 平均质量: 270.30486
• 单一同位素质量: 270.06742794
• SMILES: c1(c(nc(o1)CC)C)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C11H14N2O4S/c1-3-9-12-7(2)10(17-9)11(14)13-8-4-5-18(15,16)6-8/h4-5,8H,3,6H2,1-2H3,(H,13,14)
• InChIKey: RGJXHIKITNVODM-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)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.027965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0393269
• LogD (pH = 7.4): -1.0393263
• Log P: -1.0393262
• 摩尔折射率: 64.7402 cm^3
• 极化性: 25.240915 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: -1.35
• LOG S: -1.33
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3