4-(4-fluorophenyl)-2-[1-(oxolan-3-ylmethyl)-1H-imidazol-2-yl]-1,3-thiazole

• ChemBase编号: 401185
• 分子式: C17H16FN3OS
• 平均质量: 329.3918432
• 单一同位素质量: 329.09981137
• SMILES: c1(nc(cs1)c1ccc(cc1)F)c1n(ccn1)CC1COCC1
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)c1nccn1CC1COCC1
• InChI: InChI=1S/C17H16FN3OS/c18-14-3-1-13(2-4-14)15-11-23-17(20-15)16-19-6-7-21(16)9-12-5-8-22-10-12/h1-4,6-7,11-12H,5,8-10H2
• InChIKey: CNNXYUJKAVOCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-2-[1-(oxolan-3-ylmethyl)-1H-imidazol-2-yl]-1,3-thiazole
• IUPAC传统名: 4-(4-fluorophenyl)-2-[1-(oxolan-3-ylmethyl)imidazol-2-yl]-1,3-thiazole
• 别名: 4-(4-fluorophenyl)-2-[1-(tetrahydrofuran-3-ylmethyl)-1H-imidazol-2-yl]-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2937548
• LogD (pH = 7.4): 3.3335755
• Log P: 3.3341124
• 摩尔折射率: 107.7592 cm^3
• 极化性: 34.22653 Å^3
• 极化表面积: 39.94 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: 3.09
• LOG S: -4.24
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4