6-fluoro-4-methyl-2-[3-(2-methylphenoxy)azetidin-1-yl]quinoline

• ChemBase编号: 539960
• 分子式: C20H19FN2O
• 平均质量: 322.3760632
• 单一同位素质量: 322.14814146
• SMILES: N1(c2nc3c(c(c2)C)cc(cc3)F)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Fc1ccc2c(c1)c(C)cc(n2)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C20H19FN2O/c1-13-5-3-4-6-19(13)24-16-11-23(12-16)20-9-14(2)17-10-15(21)7-8-18(17)22-20/h3-10,16H,11-12H2,1-2H3
• InChIKey: IGIKAQWYQMVTAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-methyl-2-[3-(2-methylphenoxy)azetidin-1-yl]quinoline
• IUPAC传统名: 6-fluoro-4-methyl-2-[3-(2-methylphenoxy)azetidin-1-yl]quinoline
• 别名: 6-fluoro-4-methyl-2-[3-(2-methylphenoxy)-1-azetidinyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.147202
• LogD (pH = 7.4): 5.5272536
• Log P: 5.5352383
• 摩尔折射率: 93.2736 cm^3
• 极化性: 36.326427 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.39
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3