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

• ChemBase编号: 690676
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(n(cnc1c1ccccc1)Cc1onc(c1)CCC)c1oc(cc1)CO
• Canonical SMILES: CCCc1noc(c1)Cn1cnc(c1c1ccc(o1)CO)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-2-6-16-11-18(27-23-16)12-24-14-22-20(15-7-4-3-5-8-15)21(24)19-10-9-17(13-25)26-19/h3-5,7-11,14,25H,2,6,12-13H2,1H3
• InChIKey: OLLCFXNOYBCPIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1335995
• LogD (pH = 7.4): 3.176564
• Log P: 3.1771464
• 摩尔折射率: 102.5232 cm^3
• 极化性: 41.15792 Å^3
• 极化表面积: 77.22 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.42
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 7