5-[(2S)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 590487
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: C1(C(=O)N2[C@H](c3nc(no3)c3ccccc3)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCC[C@H]1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H20FN3O2/c23-17-10-8-16(9-11-17)22(12-13-22)21(27)26-14-4-7-18(26)20-24-19(25-28-20)15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2/t18-/m0/s1
• InChIKey: UPAMLGYFMHBTQW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2S)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-((2S)-1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-2-pyrrolidinyl)-3-phenyl-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): 4.7194343
• LogD (pH = 7.4): 4.7194343
• Log P: 4.7194343
• 摩尔折射率: 113.724 cm^3
• 极化性: 39.449116 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.27
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4