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

• ChemBase编号: 438731
• 分子式: C17H19FN2O5
• 平均质量: 350.3415632
• 单一同位素质量: 350.12779994
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C17H19FN2O5/c1-10(2)15(17(22)23-3)20-16(21)13-8-25-14(19-13)9-24-12-6-4-5-11(18)7-12/h4-8,10,15H,9H2,1-3H3,(H,20,21)/t15-/m0/s1
• InChIKey: SLAQNWMVUHHAMG-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[2-(3-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-{[2-(3-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-3-methylbutanoate
• 别名: methyl N-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-L-valinate

理论计算性质

JChem

• Acid pKa: 12.266724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2381108
• LogD (pH = 7.4): 2.2381058
• Log P: 2.238111
• 摩尔折射率: 85.3329 cm^3
• 极化性: 32.90406 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: 3.06
• LOG S: -4.12
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 6