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

• ChemBase编号: 717903
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: n1(c(c2oc(cc2)CC)ncc1)C(c1nc(cs1)C)C
• Canonical SMILES: CCc1ccc(o1)c1nccn1C(c1scc(n1)C)C
• InChI: InChI=1S/C15H17N3OS/c1-4-12-5-6-13(19-12)14-16-7-8-18(14)11(3)15-17-10(2)9-20-15/h5-9,11H,4H2,1-3H3
• InChIKey: HYSPNNBLFAGQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]ethyl}-4-methyl-1,3-thiazole
• IUPAC传统名: 2-{1-[2-(5-ethylfuran-2-yl)imidazol-1-yl]ethyl}-4-methyl-1,3-thiazole
• 别名: 2-{1-[2-(5-ethyl-2-furyl)-1H-imidazol-1-yl]ethyl}-4-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): 2.9576187
• LogD (pH = 7.4): 3.0409253
• Log P: 3.0421193
• 摩尔折射率: 89.3091 cm^3
• 极化性: 30.61869 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: 3.12
• LOG S: -3.96
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4