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

• ChemBase编号: 737493
• 分子式: C18H18FN3O3S
• 平均质量: 375.4172232
• 单一同位素质量: 375.10529067
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H18FN3O3S/c1-11(2)18-21-12(10-26-18)7-20-17(23)14-8-25-16(22-14)9-24-15-6-4-3-5-13(15)19/h3-6,8,10-11H,7,9H2,1-2H3,(H,20,23)
• InChIKey: OVQKYPMJDIKQFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.022287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9886973
• LogD (pH = 7.4): 2.9892821
• Log P: 2.9892988
• 摩尔折射率: 93.9306 cm^3
• 极化性: 35.706158 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: 3.14
• LOG S: -5.28
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6