5-[5-(3-methoxyphenyl)furan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 686729
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: n1c(c2oc(cc2)c2cc(OC)ccc2)onc1C1COCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C17H16N2O4/c1-20-13-4-2-3-11(9-13)14-5-6-15(22-14)17-18-16(19-23-17)12-7-8-21-10-12/h2-6,9,12H,7-8,10H2,1H3
• InChIKey: LEKIQSYVMFLFEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(3-methoxyphenyl)furan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[5-(3-methoxyphenyl)furan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[5-(3-methoxyphenyl)-2-furyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7790253
• LogD (pH = 7.4): 2.7790256
• Log P: 2.7790256
• 摩尔折射率: 94.2636 cm^3
• 极化性: 33.32063 Å^3
• 极化表面积: 70.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.36
• 极化表面积: 70.52 Å^2
• 可自由旋转的化学键: 4