3-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 376999
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(c2cc3c(cc2OC)CCC3)n(CC2CS(=O)(=O)CC2)ccn1
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H22N2O3S/c1-23-17-10-15-4-2-3-14(15)9-16(17)18-19-6-7-20(18)11-13-5-8-24(21,22)12-13/h6-7,9-10,13H,2-5,8,11-12H2,1H3
• InChIKey: KWTAADIHHAOYDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.399857
• LogD (pH = 7.4): 1.839068
• Log P: 1.8508686
• 摩尔折射率: 104.3037 cm^3
• 极化性: 37.220207 Å^3
• 极化表面积: 61.19 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.9
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4