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

• ChemBase编号: 542516
• 分子式: C16H18FN3O4
• 平均质量: 335.3302232
• 单一同位素质量: 335.12813429
• SMILES: c1(C(=O)N(C(C(=O)NC)C)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: CNC(=O)C(N(C(=O)c1coc(n1)COc1cccc(c1)F)C)C
• InChI: InChI=1S/C16H18FN3O4/c1-10(15(21)18-2)20(3)16(22)13-8-24-14(19-13)9-23-12-6-4-5-11(17)7-12/h4-8,10H,9H2,1-3H3,(H,18,21)
• InChIKey: SZZWTFDPPYPFPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.350172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8451312
• LogD (pH = 7.4): 0.84513116
• Log P: 0.8451312
• 摩尔折射率: 83.1838 cm^3
• 极化性: 31.496206 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.07
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6