(2S)-2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-3-phenylpropanamide

• ChemBase编号: 494261
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c12c(nc(cc1O)CN[C@H](C(=O)N)Cc1ccccc1)ccc(c2)F
• Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C19H18FN3O2/c20-13-6-7-16-15(9-13)18(24)10-14(23-16)11-22-17(19(21)25)8-12-4-2-1-3-5-12/h1-7,9-10,17,22H,8,11H2,(H2,21,25)(H,23,24)/t17-/m0/s1
• InChIKey: CXGSFCLETGAHQH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-3-phenylpropanamide
• IUPAC传统名: (2S)-2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-3-phenylpropanamide
• 别名: N-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 9.953271
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0029562
• LogD (pH = 7.4): 2.3535492
• Log P: 2.505989
• 摩尔折射率: 91.9221 cm^3
• 极化性: 36.8843 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.8
• LOG S: -4.07
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6