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

• ChemBase编号: 789655
• 分子式: C10H12N4O2S
• 平均质量: 252.29288
• 单一同位素质量: 252.06809664
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1oncc1
• Canonical SMILES: O=C(c1ccno1)NCCSc1nccn1C
• InChI: InChI=1S/C10H12N4O2S/c1-14-6-4-12-10(14)17-7-5-11-9(15)8-2-3-13-16-8/h2-4,6H,5,7H2,1H3,(H,11,15)
• InChIKey: QVYXMCPKHMZSNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.422501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11417658
• LogD (pH = 7.4): 0.28889436
• Log P: 0.29181734
• 摩尔折射率: 65.7285 cm^3
• 极化性: 24.163858 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: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.09
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5