(2S,3R)-2-{[2-(2,3-difluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-3-hydroxybutanamide

• ChemBase编号: 575828
• 分子式: C15H15F2N3O5
• 平均质量: 355.2935064
• 单一同位素质量: 355.09797704
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)c1coc(n1)COc1cccc(c1F)F)O
• InChI: InChI=1S/C15H15F2N3O5/c1-7(21)13(14(18)22)20-15(23)9-5-25-11(19-9)6-24-10-4-2-3-8(16)12(10)17/h2-5,7,13,21H,6H2,1H3,(H2,18,22)(H,20,23)/t7-,13+/m1/s1
• InChIKey: CNKQEHRRTFCABS-UHLUBPPHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-{[2-(2,3-difluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-{[2-(2,3-difluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-3-hydroxybutanamide
• 别名: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.249713
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.08985401
• LogD (pH = 7.4): -0.08985933
• Log P: -0.08985394
• 摩尔折射率: 79.5693 cm^3
• 极化性: 30.196703 Å^3
• 极化表面积: 127.68 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: 3
• Log P: -0.24
• LOG S: -2.9
• 极化表面积: 127.68 Å^2
• 可自由旋转的化学键: 7