5-(2,6-difluorophenoxymethyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 817642
• 分子式: C18H17F2N3O3S
• 平均质量: 393.4076864
• 单一同位素质量: 393.09586886
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H17F2N3O3S/c1-10(2)18-22-11(9-27-18)7-21-17(24)15-6-12(26-23-15)8-25-16-13(19)4-3-5-14(16)20/h3-6,9-10H,7-8H2,1-2H3,(H,21,24)
• InChIKey: GLDSGMXDSVCGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.989268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.400888
• LogD (pH = 7.4): 3.4014719
• Log P: 3.4014895
• 摩尔折射率: 95.4301 cm^3
• 极化性: 35.494946 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.94
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6