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

• ChemBase编号: 589451
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: n1c(C2(CC2)c2ccc(cc2)OC)onc1C1COCC1
• Canonical SMILES: COc1ccc(cc1)C1(CC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H18N2O3/c1-19-13-4-2-12(3-5-13)16(7-8-16)15-17-14(18-21-15)11-6-9-20-10-11/h2-5,11H,6-10H2,1H3
• InChIKey: FLTAQCNKYZXRSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-methoxyphenyl)cyclopropyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(4-methoxyphenyl)cyclopropyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-(4-methoxyphenyl)cyclopropyl]-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): 2.8097668
• LogD (pH = 7.4): 2.8097668
• Log P: 2.8097668
• 摩尔折射率: 88.6877 cm^3
• 极化性: 29.53417 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.52
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4