5-(2,6-difluorophenoxymethyl)-N-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 422403
• 分子式: C20H16F2N2O3
• 平均质量: 370.3494464
• 单一同位素质量: 370.11289882
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C20H16F2N2O3/c21-15-7-4-8-16(22)18(15)26-12-14-11-17(24-27-14)19(25)23-20(9-10-20)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,23,25)
• InChIKey: CUBCPCPABSHXNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.867605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6839695
• LogD (pH = 7.4): 3.68384
• Log P: 3.6839712
• 摩尔折射率: 94.2026 cm^3
• 极化性: 35.086617 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.92
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6