6-fluoro-2-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}quinoline

• ChemBase编号: 511611
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: N1(CC(Oc2c(OC)cccc2)C1)Cc1nc2c(cc(cc2)F)cc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H19FN2O2/c1-24-19-4-2-3-5-20(19)25-17-12-23(13-17)11-16-8-6-14-10-15(21)7-9-18(14)22-16/h2-10,17H,11-13H2,1H3
• InChIKey: HVPPOQJXPIZQRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}quinoline
• IUPAC传统名: 6-fluoro-2-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}quinoline
• 别名: 6-fluoro-2-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3760808
• LogD (pH = 7.4): 3.6658053
• Log P: 3.6710916
• 摩尔折射率: 92.9328 cm^3
• 极化性: 37.543503 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.11
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5