5-[1-(4-fluorophenyl)cyclopropyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

• ChemBase编号: 316410
• 分子式: C14H15FN2O2
• 平均质量: 262.2795032
• 单一同位素质量: 262.11175595
• SMILES: C1(c2nc(no2)CCOC)(CC1)c1ccc(cc1)F
• Canonical SMILES: COCCc1noc(n1)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C14H15FN2O2/c1-18-9-6-12-16-13(19-17-12)14(7-8-14)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3
• InChIKey: IGZZNDJCILEUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-fluorophenyl)cyclopropyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(4-fluorophenyl)cyclopropyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-[1-(4-fluorophenyl)cyclopropyl]-3-(2-methoxyethyl)-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): 3.0840795
• LogD (pH = 7.4): 3.0840797
• Log P: 3.0840797
• 摩尔折射率: 79.598 cm^3
• 极化性: 25.603151 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.67
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5