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

• ChemBase编号: 788627
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c12c(nc(cc1O)CN(CCC(=O)N)CCc1ccccc1)ccc(c2)F
• Canonical SMILES: NC(=O)CCN(Cc1cc(O)c2c(n1)ccc(c2)F)CCc1ccccc1
• InChI: InChI=1S/C21H22FN3O2/c22-16-6-7-19-18(12-16)20(26)13-17(24-19)14-25(11-9-21(23)27)10-8-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2,(H2,23,27)(H,24,26)
• InChIKey: NWZOFXUXQPHWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl](2-phenylethyl)amino}propanamide
• IUPAC传统名: 3-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl](2-phenylethyl)amino}propanamide
• 别名: N~3~-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-N~3~-(2-phenylethyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 10.040217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50758773
• LogD (pH = 7.4): 2.2424793
• Log P: 2.9140935
• 摩尔折射率: 102.1709 cm^3
• 极化性: 40.492306 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.77
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 8