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

• ChemBase编号: 343142
• 分子式: C10H17N3O4S
• 平均质量: 275.32468
• 单一同位素质量: 275.09397704
• SMILES: n1c(onc1CCNC(=O)C(CCSC)O)CO
• Canonical SMILES: CSCCC(C(=O)NCCc1noc(n1)CO)O
• InChI: InChI=1S/C10H17N3O4S/c1-18-5-3-7(15)10(16)11-4-2-8-12-9(6-14)17-13-8/h7,14-15H,2-6H2,1H3,(H,11,16)
• InChIKey: CEJZLUUUTUPNFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6453085
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7931695
• LogD (pH = 7.4): -0.79317194
• Log P: -0.7931695
• 摩尔折射率: 68.2291 cm^3
• 极化性: 25.83833 Å^3
• 极化表面积: 108.48 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: 6
• 质子供体: 3
• Log P: -1.16
• LOG S: -1.53
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 8