2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 862807
• 分子式: C16H17ClFN3O2
• 平均质量: 337.7764832
• 单一同位素质量: 337.0993327
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)Cc2c(F)cccc2Cl)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H17ClFN3O2/c1-2-14-19-16(23-20-14)13-7-4-8-21(13)15(22)9-10-11(17)5-3-6-12(10)18/h3,5-6,13H,2,4,7-9H2,1H3/t13-/m0/s1
• InChIKey: VJLIVTGLXWZLAA-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 5-{(2S)-1-[(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-2-yl}-3-ethyl-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): 3.4331114
• LogD (pH = 7.4): 3.4331114
• Log P: 3.4331114
• 摩尔折射率: 85.0957 cm^3
• 极化性: 31.827665 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: 1.79
• LOG S: -3.19
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4