2-methyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-benzothiazole

• ChemBase编号: 606040
• 分子式: C14H13N3O2S
• 平均质量: 287.33692
• 单一同位素质量: 287.07284767
• SMILES: n1c(noc1c1cc2nc(sc2cc1)C)C1COCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H13N3O2S/c1-8-15-11-6-9(2-3-12(11)20-8)14-16-13(17-19-14)10-4-5-18-7-10/h2-3,6,10H,4-5,7H2,1H3
• InChIKey: VHBQGKGXOYIILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-benzothiazole
• 别名: 2-methyl-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6874628
• LogD (pH = 7.4): 2.6880164
• Log P: 2.6880236
• 摩尔折射率: 85.9072 cm^3
• 极化性: 30.027405 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.94
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2