N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 750217
• 分子式: C19H14F2N2O5
• 平均质量: 388.3216664
• 单一同位素质量: 388.087078
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H14F2N2O5/c20-13-2-1-3-14(21)18(13)25-9-12-7-15(23-28-12)19(24)22-8-11-4-5-16-17(6-11)27-10-26-16/h1-7H,8-10H2,(H,22,24)
• InChIKey: YDEZOBQZMGRAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-5-[(2,6-difluorophenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1556835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9178712
• LogD (pH = 7.4): 2.9178646
• Log P: 2.9178712
• 摩尔折射率: 92.8687 cm^3
• 极化性: 34.740475 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.86
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6