3-{[2-(3-phenyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 847887
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(c2n(CC3CS(=O)(=O)CC3)ccn2)cc(no1)c1ccccc1
• Canonical SMILES: O=S1(=O)CCC(C1)Cn1ccnc1c1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H17N3O3S/c21-24(22)9-6-13(12-24)11-20-8-7-18-17(20)16-10-15(19-23-16)14-4-2-1-3-5-14/h1-5,7-8,10,13H,6,9,11-12H2
• InChIKey: UNDRXLKXJCWSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3-phenyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[2-(3-phenyl-1,2-oxazol-5-yl)imidazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 5-{1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1H-imidazol-2-yl}-3-phenylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2756158
• LogD (pH = 7.4): 1.3179044
• Log P: 1.3184764
• 摩尔折射率: 101.043 cm^3
• 极化性: 37.012783 Å^3
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.21
• LOG S: -1.52
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 4