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

• ChemBase编号: 696788
• 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(CC1OCCCC1)C)F)Cl
• Canonical SMILES: CN(Cc1ccc(c(c1)Cl)F)CC1CCCCO1
• InChI: InChI=1S/C14H19ClFNO/c1-17(10-12-4-2-3-7-18-12)9-11-5-6-14(16)13(15)8-11/h5-6,8,12H,2-4,7,9-10H2,1H3
• InChIKey: XYWUYWJWSGDZAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9386386
• LogD (pH = 7.4): 2.7118225
• Log P: 3.5245469
• 摩尔折射率: 72.4776 cm^3
• 极化性: 28.10826 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: 3.36
• LOG S: -3.04
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4