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

• ChemBase编号: 358823
• 分子式: C15H15ClN2O2
• 平均质量: 290.7448
• 单一同位素质量: 290.08220541
• SMILES: n1c(C2(CC2)c2ccc(cc2)Cl)onc1C1COCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H15ClN2O2/c16-12-3-1-11(2-4-12)15(6-7-15)14-17-13(18-20-14)10-5-8-19-9-10/h1-4,10H,5-9H2
• InChIKey: LYLPXRNYZXJNQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-chlorophenyl)cyclopropyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(4-chlorophenyl)cyclopropyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-(4-chlorophenyl)cyclopropyl]-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): 3.570039
• LogD (pH = 7.4): 3.570039
• Log P: 3.570039
• 摩尔折射率: 87.0293 cm^3
• 极化性: 28.901985 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.13
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3