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

• ChemBase编号: 317320
• 分子式: C15H12F2N2O5S
• 平均质量: 370.3279864
• 单一同位素质量: 370.04349893
• SMILES: S1(=O)(=O)CC(NC(=O)c2noc(c2)COc2cc(c(cc2)F)F)C=C1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H12F2N2O5S/c16-12-2-1-10(5-13(12)17)23-7-11-6-14(19-24-11)15(20)18-9-3-4-25(21,22)8-9/h1-6,9H,7-8H2,(H,18,20)
• InChIKey: HLDUNSNZKAENKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.29678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66641307
• LogD (pH = 7.4): 0.66640824
• Log P: 0.6664131
• 摩尔折射率: 82.9503 cm^3
• 极化性: 31.546707 Å^3
• 极化表面积: 98.5 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.9
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 5