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

• ChemBase编号: 699806
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1c(c(n(c1)CCc1nc(no1)C(C)C)c1ccc(cc1)O)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)c1n(CCc2onc(n2)C(C)C)cnc1c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-15(2)22-24-19(28-25-22)12-13-26-14-23-20(16-6-4-3-5-7-16)21(26)17-8-10-18(27)11-9-17/h3-11,14-15,27H,12-13H2,1-2H3
• InChIKey: JEESOANFEXPVPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.819711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6456285
• LogD (pH = 7.4): 4.914534
• Log P: 4.9212713
• 摩尔折射率: 108.7492 cm^3
• 极化性: 43.33438 Å^3
• 极化表面积: 76.97 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: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.36
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 6