5-[(5-chloro-6-methyl-1-benzofuran-3-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 549979
• 分子式: C16H15ClN2O3
• 平均质量: 318.7549
• 单一同位素质量: 318.07712003
• SMILES: n1c(noc1Cc1c2c(oc1)cc(c(c2)Cl)C)C1COCC1
• Canonical SMILES: Cc1cc2occ(c2cc1Cl)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C16H15ClN2O3/c1-9-4-14-12(6-13(9)17)11(8-21-14)5-15-18-16(19-22-15)10-2-3-20-7-10/h4,6,8,10H,2-3,5,7H2,1H3
• InChIKey: JBBIHPNGBQECDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-chloro-6-methyl-1-benzofuran-3-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(5-chloro-6-methyl-1-benzofuran-3-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(5-chloro-6-methyl-1-benzofuran-3-yl)methyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6889703
• LogD (pH = 7.4): 3.6889703
• Log P: 3.6889703
• 摩尔折射率: 83.1439 cm^3
• 极化性: 32.07768 Å^3
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.94
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 3