7-fluoro-2-[3-(2-methoxyphenoxy)azetidin-1-yl]-4-methylquinoline

• ChemBase编号: 415854
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: N1(c2nc3c(c(c2)C)ccc(c3)F)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C20H19FN2O2/c1-13-9-20(22-17-10-14(21)7-8-16(13)17)23-11-15(12-23)25-19-6-4-3-5-18(19)24-2/h3-10,15H,11-12H2,1-2H3
• InChIKey: LGYFVYCMRCALCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-[3-(2-methoxyphenoxy)azetidin-1-yl]-4-methylquinoline
• IUPAC传统名: 7-fluoro-2-[3-(2-methoxyphenoxy)azetidin-1-yl]-4-methylquinoline
• 别名: 7-fluoro-2-[3-(2-methoxyphenoxy)-1-azetidinyl]-4-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2548804
• LogD (pH = 7.4): 4.846956
• Log P: 4.8641458
• 摩尔折射率: 94.6956 cm^3
• 极化性: 37.07077 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.05
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4