1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-(oxolan-3-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 619450
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: n1c(c(n(c1)CCc1nc2c(s1)CCC2)C1COCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1C1CCOC1)CCc1sc2c(n1)CCC2
• InChI: InChI=1S/C21H23N3OS/c1-2-5-15(6-3-1)20-21(16-10-12-25-13-16)24(14-22-20)11-9-19-23-17-7-4-8-18(17)26-19/h1-3,5-6,14,16H,4,7-13H2
• InChIKey: BOGTZMPWCBSLBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-(oxolan-3-yl)-4-phenylimidazole
• 别名: 2-{2-[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethyl}-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2135634
• LogD (pH = 7.4): 3.6680028
• Log P: 3.6805418
• 摩尔折射率: 103.9114 cm^3
• 极化性: 40.861416 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.72
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5