3-{2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 585858
• 分子式: C15H13N3O3S2
• 平均质量: 347.41202
• 单一同位素质量: 347.03983329
• SMILES: c1(nc(oc1C)c1sccc1)c1n(C2CS(=O)(=O)C=C2)ccn1
• Canonical SMILES: Cc1oc(nc1c1nccn1C1C=CS(=O)(=O)C1)c1cccs1
• InChI: InChI=1S/C15H13N3O3S2/c1-10-13(17-15(21-10)12-3-2-7-22-12)14-16-5-6-18(14)11-4-8-23(19,20)9-11/h2-8,11H,9H2,1H3
• InChIKey: NZHPOYCBMIRBLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]imidazol-1-yl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 4-[1-(1,1-dioxido-2,3-dihydro-3-thienyl)-1H-imidazol-2-yl]-5-methyl-2-(2-thienyl)-1,3-oxazole

理论计算性质

JChem

• Acid pKa: 14.605716
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4533479
• LogD (pH = 7.4): 1.5276392
• Log P: 1.5286918
• 摩尔折射率: 106.9508 cm^3
• 极化性: 34.728348 Å^3
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.52
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 3