[(4-fluoro-3-methoxyphenyl)methyl](methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 319502
• 分子式: C15H22FNO2
• 平均质量: 267.3390832
• 单一同位素质量: 267.16345717
• SMILES: c1(c(ccc(c1)CN(CC1CCOCC1)C)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN(CC1CCOCC1)C
• InChI: InChI=1S/C15H22FNO2/c1-17(10-12-5-7-19-8-6-12)11-13-3-4-14(16)15(9-13)18-2/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: CYIJOJMIVXZUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methoxyphenyl)methyl](methyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: [(4-fluoro-3-methoxyphenyl)methyl](methyl)(oxan-4-ylmethyl)amine
• 别名: (4-fluoro-3-methoxybenzyl)methyl(tetrahydro-2H-pyran-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0037031
• LogD (pH = 7.4): 0.42503205
• Log P: 2.32146
• 摩尔折射率: 74.5738 cm^3
• 极化性: 28.721401 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.13
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5