3-{[2-(4,5-dimethylfuran-2-yl)-1H-imidazol-1-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 576950
• 分子式: C14H18N2O3S
• 平均质量: 294.36932
• 单一同位素质量: 294.10381345
• SMILES: c1(c2n(CC3CS(=O)(=O)CC3)ccn2)oc(c(c1)C)C
• Canonical SMILES: Cc1oc(cc1C)c1nccn1CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H18N2O3S/c1-10-7-13(19-11(10)2)14-15-4-5-16(14)8-12-3-6-20(17,18)9-12/h4-5,7,12H,3,6,8-9H2,1-2H3
• InChIKey: NFJPUAYJETVQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4,5-dimethylfuran-2-yl)-1H-imidazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[2-(4,5-dimethylfuran-2-yl)imidazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 2-(4,5-dimethyl-2-furyl)-1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6762545
• LogD (pH = 7.4): 0.7726721
• Log P: 0.7740836
• 摩尔折射率: 87.5411 cm^3
• 极化性: 30.486 Å^3
• 极化表面积: 65.1 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: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -1.55
• 极化表面积: 65.1 Å^2
• 可自由旋转的化学键: 3