[(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)[2-(oxan-4-yl)ethyl]amine

• ChemBase编号: 512878
• 分子式: C17H26FNO3
• 平均质量: 311.3916432
• 单一同位素质量: 311.18967192
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN(CCC1CCOCC1)C
• Canonical SMILES: COc1cc(CN(CCC2CCOCC2)C)c(cc1OC)F
• InChI: InChI=1S/C17H26FNO3/c1-19(7-4-13-5-8-22-9-6-13)12-14-10-16(20-2)17(21-3)11-15(14)18/h10-11,13H,4-9,12H2,1-3H3
• InChIKey: UPVYJJYWOVPZNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)[2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: (2-fluoro-4,5-dimethoxybenzyl)methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.026795058
• LogD (pH = 7.4): 1.7450637
• Log P: 2.5304039
• 摩尔折射率: 85.715 cm^3
• 极化性: 33.091953 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.62
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7