5-(5-methyl-1-benzofuran-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 668424
• 分子式: C15H14N2O3
• 平均质量: 270.28326
• 单一同位素质量: 270.10044232
• SMILES: n1c(c2oc3c(c2)cc(cc3)C)onc1C1COCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H14N2O3/c1-9-2-3-12-11(6-9)7-13(19-12)15-16-14(17-20-15)10-4-5-18-8-10/h2-3,6-7,10H,4-5,8H2,1H3
• InChIKey: UODFUUXCOJTODK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-1-benzofuran-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-methyl-1-benzofuran-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(5-methyl-1-benzofuran-2-yl)-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): 3.037632
• LogD (pH = 7.4): 3.037632
• Log P: 3.037632
• 摩尔折射率: 84.1556 cm^3
• 极化性: 29.127354 Å^3
• 极化表面积: 61.29 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: 2.28
• LOG S: -3.12
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 2