[(3-chloro-4-fluorophenyl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine

• ChemBase编号: 618760
• 分子式: C15H21ClFNO
• 平均质量: 285.7847432
• 单一同位素质量: 285.1295702
• SMILES: c1(c(ccc(c1)CN(CCC1OCCCC1)C)F)Cl
• Canonical SMILES: CN(Cc1ccc(c(c1)Cl)F)CCC1CCCCO1
• InChI: InChI=1S/C15H21ClFNO/c1-18(8-7-13-4-2-3-9-19-13)11-12-5-6-15(17)14(16)10-12/h5-6,10,13H,2-4,7-9,11H2,1H3
• InChIKey: WHWOMVRWIWUUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4-fluorophenyl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine
• IUPAC传统名: [(3-chloro-4-fluorophenyl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine
• 别名: (3-chloro-4-fluorobenzyl)methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5310044
• LogD (pH = 7.4): 2.2237153
• Log P: 3.5845065
• 摩尔折射率: 77.343 cm^3
• 极化性: 29.943956 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.4
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5