(2S)-2-hydroxy-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-phenylpropanamide

• ChemBase编号: 324357
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: n1c(onc1CCNC(=O)[C@H](Cc1ccccc1)O)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C14H17N3O4/c18-9-13-16-12(17-21-13)6-7-15-14(20)11(19)8-10-4-2-1-3-5-10/h1-5,11,18-19H,6-9H2,(H,15,20)/t11-/m0/s1
• InChIKey: XMHCYNJLAWAJLW-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-phenylpropanamide
• IUPAC传统名: (2S)-2-hydroxy-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-phenylpropanamide
• 别名: (2S)-2-hydroxy-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.62606
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.24222787
• LogD (pH = 7.4): 0.24222532
• Log P: 0.2422279
• 摩尔折射率: 75.7594 cm^3
• 极化性: 28.606575 Å^3
• 极化表面积: 108.48 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: -0.22
• LOG S: -2.45
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 7