5-(2,4-difluorophenoxymethyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 436169
• 分子式: C18H17F2N3O4
• 平均质量: 377.3420864
• 单一同位素质量: 377.11871248
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C18H17F2N3O4/c1-10(2)15-6-12(26-22-15)8-21-18(24)16-7-13(27-23-16)9-25-17-4-3-11(19)5-14(17)20/h3-7,10H,8-9H2,1-2H3,(H,21,24)
• InChIKey: YOHUSCZREDBIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[(3-isopropyl-5-isoxazolyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.888053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9540741
• LogD (pH = 7.4): 2.9540641
• Log P: 2.9540768
• 摩尔折射率: 92.2142 cm^3
• 极化性: 33.72739 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.78
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6