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

• ChemBase编号: 523701
• 分子式: C11H14N4O2S
• 平均质量: 266.31946
• 单一同位素质量: 266.08374671
• SMILES: c1(noc(c1)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: Cc1onc(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C11H14N4O2S/c1-8-7-9(14-17-8)10(16)12-4-6-18-11-13-3-5-15(11)2/h3,5,7H,4,6H2,1-2H3,(H,12,16)
• InChIKey: AYFJIXTVHVKJAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.424076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77958757
• LogD (pH = 7.4): 0.9543378
• Log P: 0.9572279
• 摩尔折射率: 70.6287 cm^3
• 极化性: 25.916712 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -3.95
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5