methyl 2-{[2-(4-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}acetate

• ChemBase编号: 662664
• 分子式: C14H13FN2O5
• 平均质量: 308.2618232
• 单一同位素质量: 308.08084975
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C14H13FN2O5/c1-20-13(18)6-16-14(19)11-7-22-12(17-11)8-21-10-4-2-9(15)3-5-10/h2-5,7H,6,8H2,1H3,(H,16,19)
• InChIKey: YTICHGWBGWRBGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(4-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}acetate
• IUPAC传统名: methyl 2-{[2-(4-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}acetate
• 别名: methyl N-({2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 12.144633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7818514
• LogD (pH = 7.4): 0.78184456
• Log P: 0.7818515
• 摩尔折射率: 71.8434 cm^3
• 极化性: 27.454428 Å^3
• 极化表面积: 90.66 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: 1.61
• LOG S: -3.35
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 6