(2S)-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 453833
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c12c(nc(cc1O)CN[C@H](C(=O)N)Cc1ccc(cc1)O)c(cc(c2)C)C
• Canonical SMILES: NC(=O)[C@H](Cc1ccc(cc1)O)NCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C21H23N3O3/c1-12-7-13(2)20-17(8-12)19(26)10-15(24-20)11-23-18(21(22)27)9-14-3-5-16(25)6-4-14/h3-8,10,18,23,25H,9,11H2,1-2H3,(H2,22,27)(H,24,26)/t18-/m0/s1
• InChIKey: GNKRWWWDAYOQOZ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: (2S)-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}-3-(4-hydroxyphenyl)propanamide
• 别名: N-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.467256
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.5351462
• LogD (pH = 7.4): 2.921426
• Log P: 3.0865645
• 摩尔折射率: 103.769 cm^3
• 极化性: 41.37614 Å^3
• 极化表面积: 108.47 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: 5
• 质子供体: 4
• Log P: 2.9
• LOG S: -3.76
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 6