(5-{1-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}furan-2-yl)methanol

• ChemBase编号: 668781
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(c2oc(cc2)CO)c(ncn1CCc1nc(cs1)CC)c1ccccc1
• Canonical SMILES: CCc1csc(n1)CCn1cnc(c1c1ccc(o1)CO)c1ccccc1
• InChI: InChI=1S/C21H21N3O2S/c1-2-16-13-27-19(23-16)10-11-24-14-22-20(15-6-4-3-5-7-15)21(24)18-9-8-17(12-25)26-18/h3-9,13-14,25H,2,10-12H2,1H3
• InChIKey: WOTZBAJUUHRDMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3668313
• LogD (pH = 7.4): 3.4163291
• Log P: 3.4170032
• 摩尔折射率: 105.8375 cm^3
• 极化性: 42.864204 Å^3
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.87
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 7