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

• ChemBase编号: 734370
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: S1(=O)(=O)CC(Cn2c(ncc2)c2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H19N3O2S/c1-2-12-3-4-14(17-9-12)15-16-6-7-18(15)10-13-5-8-21(19,20)11-13/h3-4,6-7,9,13H,2,5,8,10-11H2,1H3
• InChIKey: NOSDLOUVNPRHHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1248188
• LogD (pH = 7.4): 1.1269944
• Log P: 1.1270223
• 摩尔折射率: 92.0726 cm^3
• 极化性: 32.775856 Å^3
• 极化表面积: 64.85 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: 0.44
• LOG S: -1.8
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4