5-(2,4-difluorophenoxymethyl)-N-[3-(propan-2-yloxy)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 773830
• 分子式: C17H20F2N2O4
• 平均质量: 354.3485064
• 单一同位素质量: 354.13911357
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1noc(c1)COc1ccc(cc1F)F)C
• InChI: InChI=1S/C17H20F2N2O4/c1-11(2)23-7-3-6-20-17(22)15-9-13(25-21-15)10-24-16-5-4-12(18)8-14(16)19/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,20,22)
• InChIKey: AUVYAMKWXDIZPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3565319
• LogD (pH = 7.4): 2.3565257
• Log P: 2.3565319
• 摩尔折射率: 87.5655 cm^3
• 极化性: 32.5446 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.36
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8