3-[5-(4-hydroxy-3,5-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 738166
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c1(n(cnc1c1ccccc1)C1CS(=O)(=O)CC1)c1cc(c(c(c1)C)O)C
• Canonical SMILES: Oc1c(C)cc(cc1C)c1c(ncn1C1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H22N2O3S/c1-14-10-17(11-15(2)21(14)24)20-19(16-6-4-3-5-7-16)22-13-23(20)18-8-9-27(25,26)12-18/h3-7,10-11,13,18,24H,8-9,12H2,1-2H3
• InChIKey: IDIWBFSKFQLVNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-hydroxy-3,5-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(4-hydroxy-3,5-dimethylphenyl)-4-phenylimidazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 4-[1-(1,1-dioxidotetrahydro-3-thienyl)-4-phenyl-1H-imidazol-5-yl]-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.540749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9327028
• LogD (pH = 7.4): 3.177245
• Log P: 3.182115
• 摩尔折射率: 106.3017 cm^3
• 极化性: 43.99846 Å^3
• 极化表面积: 72.19 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: 1
• Log P: 2.34
• LOG S: -3.4
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 3