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

• ChemBase编号: 851799
• 分子式: C16H14ClFN4O
• 平均质量: 332.7599632
• 单一同位素质量: 332.08401699
• SMILES: n1c(noc1CN(Cc1c(F)cccc1Cl)C)c1cnccc1
• Canonical SMILES: CN(Cc1c(F)cccc1Cl)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H14ClFN4O/c1-22(9-12-13(17)5-2-6-14(12)18)10-15-20-16(21-23-15)11-4-3-7-19-8-11/h2-8H,9-10H2,1H3
• InChIKey: NZRBVGUQIDGBQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2522767
• LogD (pH = 7.4): 3.447462
• Log P: 3.4505754
• 摩尔折射率: 97.4318 cm^3
• 极化性: 33.02732 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.59
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5