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

• ChemBase编号: 559750
• 分子式: C16H14N4O3S
• 平均质量: 342.37236
• 单一同位素质量: 342.07866133
• SMILES: c1(n(Cc2nc(no2)Cc2sccc2)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C16H14N4O3S/c21-10-11-3-4-13(22-11)16-17-5-6-20(16)9-15-18-14(19-23-15)8-12-2-1-7-24-12/h1-7,21H,8-10H2
• InChIKey: LZOQCAYSRFAGPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.70511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.137502
• LogD (pH = 7.4): 2.2153687
• Log P: 2.2164733
• 摩尔折射率: 98.8873 cm^3
• 极化性: 33.295208 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.23
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 6