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

• ChemBase编号: 618671
• 分子式: C19H20N2O3S2
• 平均质量: 388.5037
• 单一同位素质量: 388.09153451
• SMILES: S1(=O)(=O)CC(Cn2c(c3oc(cc3)Sc3ccc(cc3)C)ncc2)CC1
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(o1)c1nccn1CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H20N2O3S2/c1-14-2-4-16(5-3-14)25-18-7-6-17(24-18)19-20-9-10-21(19)12-15-8-11-26(22,23)13-15/h2-7,9-10,15H,8,11-13H2,1H3
• InChIKey: VVNWABBCAZIRGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.764407
• LogD (pH = 7.4): 2.8513083
• Log P: 2.8525627
• 摩尔折射率: 114.3288 cm^3
• 极化性: 41.347897 Å^3
• 极化表面积: 65.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.07
• 极化表面积: 65.1 Å^2
• 可自由旋转的化学键: 5