4-ethyl-5-{[2-(furan-3-yl)-1H-imidazol-1-yl]methyl}-2-methyl-1,3-thiazole

• ChemBase编号: 849755
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: c1(sc(nc1CC)C)Cn1c(c2cocc2)ncc1
• Canonical SMILES: CCc1nc(sc1Cn1ccnc1c1cocc1)C
• InChI: InChI=1S/C14H15N3OS/c1-3-12-13(19-10(2)16-12)8-17-6-5-15-14(17)11-4-7-18-9-11/h4-7,9H,3,8H2,1-2H3
• InChIKey: LVYOWNFMIFZAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-{[2-(furan-3-yl)-1H-imidazol-1-yl]methyl}-2-methyl-1,3-thiazole
• IUPAC传统名: 4-ethyl-5-{[2-(furan-3-yl)imidazol-1-yl]methyl}-2-methyl-1,3-thiazole
• 别名: 4-ethyl-5-{[2-(3-furyl)-1H-imidazol-1-yl]methyl}-2-methyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3080366
• LogD (pH = 7.4): 2.7045407
• Log P: 2.7141438
• 摩尔折射率: 84.7887 cm^3
• 极化性: 28.771372 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.17
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4