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

• ChemBase编号: 384870
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(n(Cc2c(onc2C)C)cnc1c1ccccc1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1n(cnc1c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C20H19N3O3/c1-13-17(14(2)26-22-13)10-23-12-21-19(15-6-4-3-5-7-15)20(23)18-9-8-16(11-24)25-18/h3-9,12,24H,10-11H2,1-2H3
• InChIKey: WDSSSBQZYSQKFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2666569
• LogD (pH = 7.4): 2.3109999
• Log P: 2.311602
• 摩尔折射率: 98.5675 cm^3
• 极化性: 39.23406 Å^3
• 极化表面积: 77.22 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: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.57
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 5