{[5-(4-fluoro-2-methoxyphenyl)-2-methoxyphenyl]methyl}(methyl)amine

• ChemBase编号: 572439
• 分子式: C16H18FNO2
• 平均质量: 275.3180232
• 单一同位素质量: 275.13215704
• SMILES: c1(c2cc(c(cc2)OC)CNC)c(cc(cc1)F)OC
• Canonical SMILES: CNCc1cc(ccc1OC)c1ccc(cc1OC)F
• InChI: InChI=1S/C16H18FNO2/c1-18-10-12-8-11(4-7-15(12)19-2)14-6-5-13(17)9-16(14)20-3/h4-9,18H,10H2,1-3H3
• InChIKey: WFFCIRCGIJDZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-fluoro-2-methoxyphenyl)-2-methoxyphenyl]methyl}(methyl)amine
• IUPAC传统名: {[5-(4-fluoro-2-methoxyphenyl)-2-methoxyphenyl]methyl}(methyl)amine
• 别名: 1-(4'-fluoro-2',4-dimethoxybiphenyl-3-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07550708
• LogD (pH = 7.4): 1.3177152
• Log P: 3.0061793
• 摩尔折射率: 77.585 cm^3
• 极化性: 31.165974 Å^3
• 极化表面积: 30.49 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: 1
• Log P: 2.74
• LOG S: -2.54
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 5