1-({3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 391230
• 分子式: C14H13ClFN3O2
• 平均质量: 309.7233232
• 单一同位素质量: 309.06803257
• SMILES: n1c(onc1Cc1c(F)cccc1Cl)CN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1Cc1onc(n1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C14H13ClFN3O2/c15-10-3-1-4-11(16)9(10)7-12-17-13(21-18-12)8-19-6-2-5-14(19)20/h1,3-4H,2,5-8H2
• InChIKey: DOOGMFGJHURCIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-one
• 别名: 1-{[3-(2-chloro-6-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4154065
• LogD (pH = 7.4): 2.4154065
• Log P: 2.4154065
• 摩尔折射率: 76.0778 cm^3
• 极化性: 28.187368 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: 1.32
• LOG S: -2.58
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4