2-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 545777
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c12c(nc(cc2O)CN2CC(Oc3c(F)cccc3)C2)ccc(c1)C(=O)N
• Canonical SMILES: Fc1ccccc1OC1CN(C1)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C20H18FN3O3/c21-16-3-1-2-4-19(16)27-14-10-24(11-14)9-13-8-18(25)15-7-12(20(22)26)5-6-17(15)23-13/h1-8,14H,9-11H2,(H2,22,26)(H,23,25)
• InChIKey: HGFXTAPKQQSWPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide
• 别名: 2-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.592377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.307375
• LogD (pH = 7.4): 2.3720531
• Log P: 2.3758378
• 摩尔折射率: 97.5289 cm^3
• 极化性: 38.46712 Å^3
• 极化表面积: 88.68 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: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.51
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 5