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

• ChemBase编号: 552561
• 分子式: C15H14F2N2O5
• 平均质量: 340.2788664
• 单一同位素质量: 340.087078
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C15H14F2N2O5/c1-19(6-13(20)22-2)15(21)10-7-24-12(18-10)8-23-11-5-3-4-9(16)14(11)17/h3-5,7H,6,8H2,1-2H3
• InChIKey: UDWDCMNESBOJQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1482295
• LogD (pH = 7.4): 1.1482295
• Log P: 1.1482295
• 摩尔折射率: 76.9565 cm^3
• 极化性: 29.088951 Å^3
• 极化表面积: 81.87 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: 0
• Log P: 0.9
• LOG S: -2.32
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6