3-{1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 768037
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: C1(C(=O)N2C(c3nonc3C)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C17H18FN3O2/c1-11-15(20-23-19-11)14-3-2-10-21(14)16(22)17(8-9-17)12-4-6-13(18)7-5-12/h4-7,14H,2-3,8-10H2,1H3
• InChIKey: FJCOHURSGAAQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-{1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1732945
• LogD (pH = 7.4): 2.1732945
• Log P: 2.1732945
• 摩尔折射率: 82.8097 cm^3
• 极化性: 31.006483 Å^3
• 极化表面积: 59.23 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: 1.77
• LOG S: -3.01
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3