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

• ChemBase编号: 366319
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: n1c(noc1C)c1ccc(Cn2c(ncc2)c2cc(O)ccc2)cc1
• Canonical SMILES: Oc1cccc(c1)c1nccn1Cc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C19H16N4O2/c1-13-21-18(22-25-13)15-7-5-14(6-8-15)12-23-10-9-20-19(23)16-3-2-4-17(24)11-16/h2-11,24H,12H2,1H3
• InChIKey: UPKABCAGFUPLFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.525491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.358888
• LogD (pH = 7.4): 3.9127374
• Log P: 3.934373
• 摩尔折射率: 116.0725 cm^3
• 极化性: 36.51206 Å^3
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.6
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 4