methyl (2S)-2-{[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-2-phenylacetate

• ChemBase编号: 484656
• 分子式: C20H16ClFN2O5
• 平均质量: 418.8028432
• 单一同位素质量: 418.07317752
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1noc(c1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C20H16ClFN2O5/c1-27-20(26)18(12-5-3-2-4-6-12)23-19(25)16-10-14(29-24-16)11-28-17-8-7-13(22)9-15(17)21/h2-10,18H,11H2,1H3,(H,23,25)/t18-/m0/s1
• InChIKey: KKDHWIPVDZISGK-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-2-phenylacetate
• 别名: methyl (2S)-[({5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolyl}carbonyl)amino](phenyl)acetate

理论计算性质

JChem

• Acid pKa: 12.222642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5918143
• LogD (pH = 7.4): 3.5918086
• Log P: 3.5918143
• 摩尔折射率: 102.2892 cm^3
• 极化性: 38.875706 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: 3.82
• LOG S: -6.55
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7