5-(2,6-difluorophenoxymethyl)-N-(1,4-dioxan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 577958
• 分子式: C16H16F2N2O5
• 平均质量: 354.3054464
• 单一同位素质量: 354.10272806
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCC1OCCOC1
• InChI: InChI=1S/C16H16F2N2O5/c17-12-2-1-3-13(18)15(12)24-9-10-6-14(20-25-10)16(21)19-7-11-8-22-4-5-23-11/h1-3,6,11H,4-5,7-9H2,(H,19,21)
• InChIKey: ZDPSGRFYABPQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-(1,4-dioxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-(1,4-dioxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-(1,4-dioxan-2-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.148598
• 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: 30.802208 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: 1.13
• LOG S: -3.87
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6