(2S)-2-amino-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-(1H-imidazol-4-yl)propanamide

• ChemBase编号: 431049
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: C(=O)(Nc1c(/C=C/c2nc3c(O)cccc3cc2)cccc1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)Nc1ccccc1/C=C/c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C23H21N5O2/c24-19(12-18-13-25-14-26-18)23(30)28-20-6-2-1-4-15(20)8-10-17-11-9-16-5-3-7-21(29)22(16)27-17/h1-11,13-14,19,29H,12,24H2,(H,25,26)(H,28,30)/b10-8+/t19-/m0/s1
• InChIKey: BHRPSPLILKUKAO-RQMBKDMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-(1H-imidazol-4-yl)propanamide
• IUPAC传统名: (2S)-2-amino-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-(1H-imidazol-4-yl)propanamide
• 别名: (2S)-2-amino-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)vinyl]phenyl}-3-(1H-imidazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.3333435
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.14507525
• LogD (pH = 7.4): 2.2717977
• Log P: 2.655643
• 摩尔折射率: 116.6805 cm^3
• 极化性: 45.409134 Å^3
• 极化表面积: 116.92 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: 1.8
• LOG S: -3.07
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 6