(2S,3R)-3-hydroxy-2-{[2-(4-methoxyphenoxymethyl)-1,3-oxazol-4-yl]formamido}butanamide

• ChemBase编号: 792982
• 分子式: C16H19N3O6
• 平均质量: 349.33856
• 单一同位素质量: 349.12738534
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N[C@H](C(=O)N)[C@H](O)C
• InChI: InChI=1S/C16H19N3O6/c1-9(20)14(15(17)21)19-16(22)12-7-25-13(18-12)8-24-11-5-3-10(23-2)4-6-11/h3-7,9,14,20H,8H2,1-2H3,(H2,17,21)(H,19,22)/t9-,14+/m1/s1
• InChIKey: JYNUEKRMCDSKNN-OTYXRUKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.250121
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5329291
• LogD (pH = 7.4): -0.5329345
• Log P: -0.53292906
• 摩尔折射率: 85.5997 cm^3
• 极化性: 33.134624 Å^3
• 极化表面积: 136.91 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: 7
• 质子供体: 3
• Log P: -0.29
• LOG S: -2.81
• 极化表面积: 136.91 Å^2
• 可自由旋转的化学键: 8