1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]azepan-2-one

• ChemBase编号: 707265
• 分子式: C14H15F4NO2
• 平均质量: 305.2680128
• 单一同位素质量: 305.10389161
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1C(=O)CCCCC1
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CCCCCC1=O
• InChI: InChI=1S/C14H15F4NO2/c1-21-14-12(17)10(15)8(11(16)13(14)18)7-19-6-4-2-3-5-9(19)20/h2-7H2,1H3
• InChIKey: PPUQSKUANKQTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]azepan-2-one
• IUPAC传统名: 1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]azepan-2-one
• 别名: 1-(2,3,5,6-tetrafluoro-4-methoxybenzyl)azepan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6708136
• LogD (pH = 7.4): 2.6708138
• Log P: 2.6708138
• 摩尔折射率: 68.298 cm^3
• 极化性: 25.274075 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.59
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3