(2S,3R)-3-hydroxy-2-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)butanamide

• ChemBase编号: 395327
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: n1c(noc1CN[C@H](C(=O)N)[C@H](O)C)c1c(C)cccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NCc1onc(n1)c1ccccc1C)O
• InChI: InChI=1S/C14H18N4O3/c1-8-5-3-4-6-10(8)14-17-11(21-18-14)7-16-12(9(2)19)13(15)20/h3-6,9,12,16,19H,7H2,1-2H3,(H2,15,20)/t9-,12+/m1/s1
• InChIKey: NAVDRWFUIZKEIB-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-hydroxy-2-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)butanamide
• IUPAC传统名: (2S,3R)-3-hydroxy-2-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)butanamide
• 别名: (2S,3R)-3-hydroxy-2-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)butanamide

理论计算性质

JChem

• Acid pKa: 14.597465
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5305496
• LogD (pH = 7.4): 0.9554247
• Log P: 0.9647218
• 摩尔折射率: 88.0646 cm^3
• 极化性: 30.062702 Å^3
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.23
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 6