{[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl}(propan-2-yl)amine

• ChemBase编号: 646473
• 分子式: C17H20FNO
• 平均质量: 273.3452032
• 单一同位素质量: 273.15289249
• SMILES: c1(c2c(CNC(C)C)cccc2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1ccccc1CNC(C)C)F
• InChI: InChI=1S/C17H20FNO/c1-12(2)19-11-13-6-4-5-7-15(13)16-10-14(18)8-9-17(16)20-3/h4-10,12,19H,11H2,1-3H3
• InChIKey: OTPYMBAJUKINEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl}(propan-2-yl)amine
• IUPAC传统名: {[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl}(isopropyl)amine
• 别名: N-[(5'-fluoro-2'-methoxybiphenyl-2-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7131866
• LogD (pH = 7.4): 1.3337172
• Log P: 3.9372337
• 摩尔折射率: 80.2892 cm^3
• 极化性: 32.36711 Å^3
• 极化表面积: 21.26 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: 2
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.53
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 5