[(2,6-difluoro-3-methylphenyl)methyl](ethyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 352696
• 分子式: C16H23F2NO
• 平均质量: 283.3567264
• 单一同位素质量: 283.1747708
• SMILES: c1(c(c(ccc1F)C)F)CN(CC1CCOCC1)CC
• Canonical SMILES: CCN(Cc1c(F)ccc(c1F)C)CC1CCOCC1
• InChI: InChI=1S/C16H23F2NO/c1-3-19(10-13-6-8-20-9-7-13)11-14-15(17)5-4-12(2)16(14)18/h4-5,13H,3,6-11H2,1-2H3
• InChIKey: VNGVXJYZWGORAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-difluoro-3-methylphenyl)methyl](ethyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: [(2,6-difluoro-3-methylphenyl)methyl](ethyl)(oxan-4-ylmethyl)amine
• 别名: (2,6-difluoro-3-methylbenzyl)ethyl(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): 0.94683206
• LogD (pH = 7.4): 2.7179744
• Log P: 3.4920626
• 摩尔折射率: 78.1168 cm^3
• 极化性: 29.481237 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: 3.54
• LOG S: -3.28
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5