2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 457867
• 分子式: C16H14N2O7S
• 平均质量: 378.35656
• 单一同位素质量: 378.0521718
• SMILES: S1(=O)(=O)CC(NC(=O)c2nc(oc2)COc2cc3c(OCO3)cc2)C=C1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H14N2O7S/c19-16(17-10-3-4-26(20,21)8-10)12-6-23-15(18-12)7-22-11-1-2-13-14(5-11)25-9-24-13/h1-6,10H,7-9H2,(H,17,19)
• InChIKey: PFUAKZBRMZFSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.326685
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.26524603
• LogD (pH = 7.4): -0.2652505
• Log P: -0.26524597
• 摩尔折射率: 87.0013 cm^3
• 极化性: 34.52591 Å^3
• 极化表面积: 116.96 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: 8
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.52
• 极化表面积: 116.96 Å^2
• 可自由旋转的化学键: 5