2-methyl-5-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}-1,3-benzothiazole

• ChemBase编号: 573493
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: n1c(onc1CCc1ccccc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H17N3O2S/c1-13-20-16-11-15(8-9-17(16)25-13)23-12-19-21-18(22-24-19)10-7-14-5-3-2-4-6-14/h2-6,8-9,11H,7,10,12H2,1H3
• InChIKey: SQWBYKKSIQYEOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}-1,3-benzothiazole
• 别名: 2-methyl-5-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5260496
• LogD (pH = 7.4): 4.529187
• Log P: 4.5292273
• 摩尔折射率: 96.5356 cm^3
• 极化性: 37.712196 Å^3
• 极化表面积: 61.04 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: 0
• Log P: 3.77
• LOG S: -4.98
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 6