methyl (2S)-2-{[5-(2,6-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-2-phenylacetate

• ChemBase编号: 465400
• 分子式: C20H16F2N2O5
• 平均质量: 402.3482464
• 单一同位素质量: 402.10272806
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C20H16F2N2O5/c1-27-20(26)17(12-6-3-2-4-7-12)23-19(25)16-10-13(29-24-16)11-28-18-14(21)8-5-9-15(18)22/h2-10,17H,11H2,1H3,(H,23,25)/t17-/m0/s1
• InChIKey: DIADGFFCDBGPSG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[5-(2,6-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[5-(2,6-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-2-phenylacetate
• 别名: methyl (2S)-[({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)amino](phenyl)acetate

理论计算性质

JChem

• Acid pKa: 12.222633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1304715
• LogD (pH = 7.4): 3.1304657
• Log P: 3.1304715
• 摩尔折射率: 97.7008 cm^3
• 极化性: 36.68777 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.04
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7