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

• ChemBase编号: 517938
• 分子式: C18H18FN3O4
• 平均质量: 359.3516232
• 单一同位素质量: 359.12813429
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C18H18FN3O4/c1-11(2)15-7-14(26-22-15)8-20-18(23)16-9-25-17(21-16)10-24-13-5-3-12(19)4-6-13/h3-7,9,11H,8,10H2,1-2H3,(H,20,23)
• InChIKey: LJYLIJBGXIJGNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.921683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5418835
• LogD (pH = 7.4): 2.5418744
• Log P: 2.541886
• 摩尔折射率: 90.7147 cm^3
• 极化性: 33.930317 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: -4.88
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6