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

• ChemBase编号: 843084
• 分子式: C15H12ClFN2O5S
• 平均质量: 386.7825832
• 单一同位素质量: 386.01394839
• SMILES: S1(=O)(=O)CC(NC(=O)c2nc(oc2)COc2c(cc(cc2)F)Cl)C=C1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H12ClFN2O5S/c16-11-5-9(17)1-2-13(11)23-7-14-19-12(6-24-14)15(20)18-10-3-4-25(21,22)8-10/h1-6,10H,7-8H2,(H,18,20)
• InChIKey: KFZFZDSMEQRFLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.326683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8582671
• LogD (pH = 7.4): 0.8582626
• Log P: 0.8582672
• 摩尔折射率: 86.2556 cm^3
• 极化性: 33.710567 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: -0.5
• LOG S: -2.9
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 5