[(5-chloro-2-fluorophenyl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 618015
• 分子式: C13H14ClFN2O
• 平均质量: 268.7144632
• 单一同位素质量: 268.07786898
• SMILES: c1(onc(c1)C)CN(Cc1c(ccc(c1)Cl)F)C
• Canonical SMILES: CN(Cc1cc(Cl)ccc1F)Cc1onc(c1)C
• InChI: InChI=1S/C13H14ClFN2O/c1-9-5-12(18-16-9)8-17(2)7-10-6-11(14)3-4-13(10)15/h3-6H,7-8H2,1-2H3
• InChIKey: AEHZXEYPRRBYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2-fluorophenyl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [(5-chloro-2-fluorophenyl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: (5-chloro-2-fluorobenzyl)methyl[(3-methylisoxazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8410888
• LogD (pH = 7.4): 2.759334
• Log P: 2.801779
• 摩尔折射率: 70.1455 cm^3
• 极化性: 26.28053 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.52
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4