3-{1-[2-(2-fluorophenoxymethyl)-1,3-oxazol-4-yl]-N-methylformamido}-N-methylbutanamide

• ChemBase编号: 396531
• 分子式: C17H20FN3O4
• 平均质量: 349.3568032
• 单一同位素质量: 349.14378436
• SMILES: c1(C(=O)N(C(CC(=O)NC)C)C)nc(oc1)COc1c(F)cccc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1coc(n1)COc1ccccc1F)C)C
• InChI: InChI=1S/C17H20FN3O4/c1-11(8-15(22)19-2)21(3)17(23)13-9-25-16(20-13)10-24-14-7-5-4-6-12(14)18/h4-7,9,11H,8,10H2,1-3H3,(H,19,22)
• InChIKey: WJKNFYHMUONZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-fluorophenoxymethyl)-1,3-oxazol-4-yl]-N-methylformamido}-N-methylbutanamide
• IUPAC传统名: 3-{1-[2-(2-fluorophenoxymethyl)-1,3-oxazol-4-yl]-N-methylformamido}-N-methylbutanamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.815858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9299547
• LogD (pH = 7.4): 0.9299547
• Log P: 0.9299547
• 摩尔折射率: 87.8081 cm^3
• 极化性: 33.318333 Å^3
• 极化表面积: 84.67 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: -0.97
• LOG S: -2.23
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7