3-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 674080
• 分子式: C9H11N5O3S
• 平均质量: 269.28034
• 单一同位素质量: 269.05826024
• SMILES: c1(cc(no1)O)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: Oc1noc(c1)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C9H11N5O3S/c1-14-5-11-12-9(14)18-3-2-10-8(16)6-4-7(15)13-17-6/h4-5H,2-3H2,1H3,(H,10,16)(H,13,15)
• InChIKey: VSDMYAMOIMKEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-hydroxy-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,2-oxazole-5-carboxamide
• 别名: 3-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.473782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68667126
• LogD (pH = 7.4): -2.011717
• Log P: -0.3777421
• 摩尔折射率: 68.2391 cm^3
• 极化性: 24.028193 Å^3
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.09
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 5