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

• ChemBase编号: 724034
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c2oc(cc2)CO)c(ncn1CCc1nc(no1)C(C)C)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)c1n(CCc2onc(n2)C(C)C)cnc1c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-14(2)21-23-18(28-24-21)10-11-25-13-22-19(15-6-4-3-5-7-15)20(25)17-9-8-16(12-26)27-17/h3-9,13-14,26H,10-12H2,1-2H3
• InChIKey: IRFVQPBICBHHOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3210084
• LogD (pH = 7.4): 3.3704405
• Log P: 3.3711138
• 摩尔折射率: 105.8526 cm^3
• 极化性: 42.036728 Å^3
• 极化表面积: 90.11 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: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.96
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 7