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

• ChemBase编号: 546024
• 分子式: C20H17FN2O5
• 平均质量: 384.3577832
• 单一同位素质量: 384.11214987
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C20H17FN2O5/c1-26-20(25)18(13-5-3-2-4-6-13)23-19(24)16-11-28-17(22-16)12-27-15-9-7-14(21)8-10-15/h2-11,18H,12H2,1H3,(H,23,24)/t18-/m0/s1
• InChIKey: AWMVEOCOFPAIHF-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.24483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7182808
• LogD (pH = 7.4): 2.7182753
• Log P: 2.7182808
• 摩尔折射率: 96.2013 cm^3
• 极化性: 36.909428 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: 3.27
• LOG S: -5.2
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7