(2S)-2-amino-3-hydroxy-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}propanamide

• ChemBase编号: 431503
• 分子式: C8H11F3N4O3
• 平均质量: 268.1931496
• 单一同位素质量: 268.07832489
• SMILES: c1(nc(no1)CCNC(=O)[C@@H](N)CO)C(F)(F)F
• Canonical SMILES: OC[C@@H](C(=O)NCCc1noc(n1)C(F)(F)F)N
• InChI: InChI=1S/C8H11F3N4O3/c9-8(10,11)7-14-5(15-18-7)1-2-13-6(17)4(12)3-16/h4,16H,1-3,12H2,(H,13,17)/t4-/m0/s1
• InChIKey: IOLTXKSDAJMFHS-BYPYZUCNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-hydroxy-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}propanamide
• IUPAC传统名: (2S)-2-amino-3-hydroxy-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}propanamide
• 别名: N~1~-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-L-serinamide

理论计算性质

JChem

• Acid pKa: 12.728753
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9851162
• LogD (pH = 7.4): -1.2703148
• Log P: -0.6897438
• 摩尔折射率: 53.6496 cm^3
• 极化性: 19.701286 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: -1.22
• LOG S: -1.43
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 6