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

• ChemBase编号: 864231
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: c1(c2nc(no2)C2COCC2)cc(oc1C)C(C)C
• Canonical SMILES: Cc1oc(cc1c1onc(n1)C1COCC1)C(C)C
• InChI: InChI=1S/C14H18N2O3/c1-8(2)12-6-11(9(3)18-12)14-15-13(16-19-14)10-4-5-17-7-10/h6,8,10H,4-5,7H2,1-3H3
• InChIKey: KANXHLXRMNNJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-5-(propan-2-yl)furan-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-isopropyl-2-methylfuran-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(5-isopropyl-2-methyl-3-furyl)-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): 2.7540598
• LogD (pH = 7.4): 2.7540598
• Log P: 2.7540598
• 摩尔折射率: 82.2042 cm^3
• 极化性: 27.08236 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: 2.69
• LOG S: -3.41
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 3