8-fluoro-2-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 382215
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: c12nc(cc(c1cccc2F)O)CN1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H19FN2O2/c1-13-4-2-5-15(8-13)25-16-11-23(12-16)10-14-9-19(24)17-6-3-7-18(21)20(17)22-14/h2-9,16H,10-12H2,1H3,(H,22,24)
• InChIKey: XSCPNBODLIQJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}quinolin-4-ol
• 别名: 8-fluoro-2-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.965769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9329338
• LogD (pH = 7.4): 4.0358715
• Log P: 4.038619
• 摩尔折射率: 93.4917 cm^3
• 极化性: 37.397694 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.99
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4