(2S,3R)-2-{[5-(2,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-3-hydroxybutanamide

• ChemBase编号: 594105
• 分子式: C15H15F2N3O5
• 平均质量: 355.2935064
• 单一同位素质量: 355.09797704
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)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)c1noc(c1)COc1ccc(cc1F)F)O
• InChI: InChI=1S/C15H15F2N3O5/c1-7(21)13(14(18)22)19-15(23)11-5-9(25-20-11)6-24-12-3-2-8(16)4-10(12)17/h2-5,7,13,21H,6H2,1H3,(H2,18,22)(H,19,23)/t7-,13+/m1/s1
• InChIKey: YPCFCZHYTYUOKK-UHLUBPPHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-{[5-(2,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-{[5-(2,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-3-hydroxybutanamide
• 别名: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-5-[(2,4-difluorophenoxy)methyl]isoxazole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.225623
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.17963468
• LogD (pH = 7.4): 0.17962904
• Log P: 0.17963475
• 摩尔折射率: 80.8524 cm^3
• 极化性: 30.2024 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: 0.14
• LOG S: -3.22
• 极化表面积: 127.68 Å^2
• 可自由旋转的化学键: 7