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

• ChemBase编号: 439071
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C16H16N4O2S/c1-20-9-7-18-16(20)23-10-8-17-15(21)13-11-14(22-19-13)12-5-3-2-4-6-12/h2-7,9,11H,8,10H2,1H3,(H,17,21)
• InChIKey: MDKMEIBXPCBDST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.740316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1472528
• LogD (pH = 7.4): 2.3220048
• Log P: 2.324893
• 摩尔折射率: 90.4927 cm^3
• 极化性: 35.02763 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.13
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6