5-(2,4-difluorophenoxymethyl)-N-(1,4-dioxan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 587240
• 分子式: C16H16F2N2O5
• 平均质量: 354.3054464
• 单一同位素质量: 354.10272806
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCC1OCCOC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C16H16F2N2O5/c17-10-1-2-15(13(18)5-10)24-9-11-6-14(20-25-11)16(21)19-7-12-8-22-3-4-23-12/h1-2,5-6,12H,3-4,7-9H2,(H,19,21)
• InChIKey: YBHRJZYABGQPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-(1,4-dioxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-(1,4-dioxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-(1,4-dioxan-2-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.148603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3644558
• LogD (pH = 7.4): 1.364449
• Log P: 1.3644558
• 摩尔折射率: 82.2774 cm^3
• 极化性: 30.801733 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: 1.33
• LOG S: -3.98
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6