1-{[3-ethoxy-4-(5-fluoro-2-methylphenoxy)phenyl]methyl}pyrrolidine

• ChemBase编号: 764162
• 分子式: C20H24FNO2
• 平均质量: 329.4084632
• 单一同位素质量: 329.17910723
• SMILES: c1(Oc2c(cc(CN3CCCC3)cc2)OCC)cc(ccc1C)F
• Canonical SMILES: CCOc1cc(ccc1Oc1cc(F)ccc1C)CN1CCCC1
• InChI: InChI=1S/C20H24FNO2/c1-3-23-20-12-16(14-22-10-4-5-11-22)7-9-18(20)24-19-13-17(21)8-6-15(19)2/h6-9,12-13H,3-5,10-11,14H2,1-2H3
• InChIKey: ZYQVMPQWBLGFOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-ethoxy-4-(5-fluoro-2-methylphenoxy)phenyl]methyl}pyrrolidine
• IUPAC传统名: 1-{[3-ethoxy-4-(5-fluoro-2-methylphenoxy)phenyl]methyl}pyrrolidine
• 别名: 1-[3-ethoxy-4-(5-fluoro-2-methylphenoxy)benzyl]pyrrolidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8167849
• LogD (pH = 7.4): 3.571248
• Log P: 4.6759872
• 摩尔折射率: 94.8519 cm^3
• 极化性: 36.42999 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: 4.07
• LOG S: -4.07
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6