2-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 616147
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: c1(c2nc(no2)C2COCC2)c2c(oc1C)CCCC2=O
• Canonical SMILES: Cc1oc2c(c1c1onc(n1)C1COCC1)C(=O)CCC2
• InChI: InChI=1S/C15H16N2O4/c1-8-12(13-10(18)3-2-4-11(13)20-8)15-16-14(17-21-15)9-5-6-19-7-9/h9H,2-7H2,1H3
• InChIKey: QDUJOKHPGGXRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 2-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 2-methyl-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.134322
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6028674
• LogD (pH = 7.4): 1.6028674
• Log P: 1.6028674
• 摩尔折射率: 86.3591 cm^3
• 极化性: 28.379055 Å^3
• 极化表面积: 78.36 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: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.33
• 极化表面积: 78.36 Å^2
• 可自由旋转的化学键: 2