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

• ChemBase编号: 703056
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCSc1nccn1C)C
• InChI: InChI=1S/C14H20N4O2S/c1-10(2)8-11-9-12(20-17-11)13(19)15-5-7-21-14-16-4-6-18(14)3/h4,6,9-10H,5,7-8H2,1-3H3,(H,15,19)
• InChIKey: WCQAQHVEBNTMAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.452166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6776696
• LogD (pH = 7.4): 1.8523905
• Log P: 1.8553112
• 摩尔折射率: 84.0965 cm^3
• 极化性: 31.403212 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.78
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7