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

• ChemBase编号: 660142
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(n(cnc1c1ccccc1)Cc1sc(nc1CC)C)c1oc(cc1)CO
• Canonical SMILES: CCc1nc(sc1Cn1cnc(c1c1ccc(o1)CO)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O2S/c1-3-17-19(27-14(2)23-17)11-24-13-22-20(15-7-5-4-6-8-15)21(24)18-10-9-16(12-25)26-18/h4-10,13,25H,3,11-12H2,1-2H3
• InChIKey: PPNSZVXMVUIMFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3134632
• LogD (pH = 7.4): 3.3616772
• Log P: 3.362328
• 摩尔折射率: 106.0359 cm^3
• 极化性: 42.86308 Å^3
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.72
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 6