[(2-chloro-6-fluorophenyl)methyl](methyl)[2-(oxan-4-yl)ethyl]amine

• ChemBase编号: 389184
• 分子式: C15H21ClFNO
• 平均质量: 285.7847432
• 单一同位素质量: 285.1295702
• SMILES: c1(CN(CCC2CCOCC2)C)c(F)cccc1Cl
• Canonical SMILES: CN(Cc1c(F)cccc1Cl)CCC1CCOCC1
• InChI: InChI=1S/C15H21ClFNO/c1-18(8-5-12-6-9-19-10-7-12)11-13-14(16)3-2-4-15(13)17/h2-4,12H,5-11H2,1H3
• InChIKey: OVMNVDCSGZVANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methyl](methyl)[2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methyl](methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: (2-chloro-6-fluorobenzyl)methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.509388
• LogD (pH = 7.4): 3.124518
• Log P: 3.449791
• 摩尔折射率: 77.5934 cm^3
• 极化性: 29.92461 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: 2.81
• LOG S: -2.68
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5