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

• ChemBase编号: 824241
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1c2c(c(cc1CN[C@H](C(=O)N)Cc1ccccc1)O)cccc2
• Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NCc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C19H19N3O2/c20-19(24)17(10-13-6-2-1-3-7-13)21-12-14-11-18(23)15-8-4-5-9-16(15)22-14/h1-9,11,17,21H,10,12H2,(H2,20,24)(H,22,23)/t17-/m0/s1
• InChIKey: KYEHSNXDXDRMHD-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.032244
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.85737944
• LogD (pH = 7.4): 2.2112591
• Log P: 2.3632872
• 摩尔折射率: 91.7057 cm^3
• 极化性: 37.266136 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: 2.72
• LOG S: -3.87
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6