4-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-2-fluoro-6-methoxyphenol

• ChemBase编号: 772490
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: c1(c(cc(cc1OC)CN(Cc1ncc(cc1)CC)C)F)O
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1cc(F)c(c(c1)OC)O)C
• InChI: InChI=1S/C17H21FN2O2/c1-4-12-5-6-14(19-9-12)11-20(2)10-13-7-15(18)17(21)16(8-13)22-3/h5-9,21H,4,10-11H2,1-3H3
• InChIKey: UBQDVRPCHCZNIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-2-fluoro-6-methoxyphenol
• IUPAC传统名: 4-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-2-fluoro-6-methoxyphenol
• 别名: 4-{[[(5-ethylpyridin-2-yl)methyl](methyl)amino]methyl}-2-fluoro-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.016686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9498625
• LogD (pH = 7.4): 3.058187
• Log P: 3.1423705
• 摩尔折射率: 84.8369 cm^3
• 极化性: 32.453278 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -1.32
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6