3-ethyl-5-(3,6,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 693931
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1(c2nc(no2)CC)oc2c(c1C)ccc(c2C)C
• Canonical SMILES: CCc1noc(n1)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C15H16N2O2/c1-5-12-16-15(19-17-12)14-10(4)11-7-6-8(2)9(3)13(11)18-14/h6-7H,5H2,1-4H3
• InChIKey: JWFWPLCVNSKNGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-(3,6,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-(3,6,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
• 别名: 3-ethyl-5-(3,6,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6562634
• LogD (pH = 7.4): 4.6562634
• Log P: 4.6562634
• 摩尔折射率: 84.8692 cm^3
• 极化性: 29.01155 Å^3
• 极化表面积: 52.06 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: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.44
• 极化表面积: 52.06 Å^2
• 可自由旋转的化学键: 2