ethyl[(2-fluoro-4-methoxyphenyl)methyl](oxan-4-ylmethyl)amine

• ChemBase编号: 771419
• 分子式: C16H24FNO2
• 平均质量: 281.3656632
• 单一同位素质量: 281.17910723
• SMILES: c1(c(cc(cc1)OC)F)CN(CC1CCOCC1)CC
• Canonical SMILES: CCN(Cc1ccc(cc1F)OC)CC1CCOCC1
• InChI: InChI=1S/C16H24FNO2/c1-3-18(11-13-6-8-20-9-7-13)12-14-4-5-15(19-2)10-16(14)17/h4-5,10,13H,3,6-9,11-12H2,1-2H3
• InChIKey: RVVCWQPFBRDSLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.450569
• LogD (pH = 7.4): 1.1995907
• Log P: 2.678268
• 摩尔折射率: 79.3224 cm^3
• 极化性: 30.559204 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.77
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6