[(2-chloro-3,6-difluorophenyl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 674632
• 分子式: C12H12ClF2N3O
• 平均质量: 287.6929864
• 单一同位素质量: 287.06369614
• SMILES: c1(c(c(ccc1F)F)Cl)CN(Cc1nc(on1)C)C
• Canonical SMILES: CN(Cc1c(F)ccc(c1Cl)F)Cc1noc(n1)C
• InChI: InChI=1S/C12H12ClF2N3O/c1-7-16-11(17-19-7)6-18(2)5-8-9(14)3-4-10(15)12(8)13/h3-4H,5-6H2,1-2H3
• InChIKey: JSUNCDSAFHRLRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-3,6-difluorophenyl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: [(2-chloro-3,6-difluorophenyl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: (2-chloro-3,6-difluorobenzyl)methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9783013
• LogD (pH = 7.4): 2.9878504
• Log P: 2.9879737
• 摩尔折射率: 69.0184 cm^3
• 极化性: 25.286219 Å^3
• 极化表面积: 42.16 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: 2.36
• LOG S: -2.31
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4