[(4-chloro-3-fluorophenyl)methyl](methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 455888
• 分子式: C14H19ClFNO
• 平均质量: 271.7581632
• 单一同位素质量: 271.11392013
• SMILES: c1(c(ccc(c1)CN(CC1CCOCC1)C)Cl)F
• Canonical SMILES: CN(Cc1ccc(c(c1)F)Cl)CC1CCOCC1
• InChI: InChI=1S/C14H19ClFNO/c1-17(9-11-4-6-18-7-5-11)10-12-2-3-13(15)14(16)8-12/h2-3,8,11H,4-7,9-10H2,1H3
• InChIKey: ARFLRCQMZBBZHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.2186557
• LogD (pH = 7.4): 1.2508563
• Log P: 3.0831761
• 摩尔折射率: 72.9154 cm^3
• 极化性: 28.107693 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.88
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4