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

• ChemBase编号: 691534
• 分子式: C14H12F2N2O5
• 平均质量: 326.2522864
• 单一同位素质量: 326.07142793
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C14H12F2N2O5/c1-21-12(19)5-17-14(20)9-6-23-11(18-9)7-22-10-4-2-3-8(15)13(10)16/h2-4,6H,5,7H2,1H3,(H,17,20)
• InChIKey: RETWJZAHFHSZFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1446295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92455333
• LogD (pH = 7.4): 0.9245465
• Log P: 0.92455345
• 摩尔折射率: 72.0598 cm^3
• 极化性: 27.287857 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: 1.53
• LOG S: -3.8
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 6