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

• ChemBase编号: 626145
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc(on1)C1CCC1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1n(cnc1c1ccccc1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C21H20N4O3/c26-12-16-9-10-17(27-16)20-19(14-5-2-1-3-6-14)22-13-25(20)11-18-23-21(28-24-18)15-7-4-8-15/h1-3,5-6,9-10,13,15,26H,4,7-8,11-12H2
• InChIKey: KCRMNDWALSWCEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.1301382
• 摩尔折射率: 103.952 cm^3
• 极化性: 41.384857 Å^3
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.743155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.085853
• LogD (pH = 7.4): 3.1295478

Provided by Chembridge

• Log P: 2.32
• LOG S: -3.93
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1