N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

• ChemBase编号: 508848
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: n1c(n[nH]c1CCC(=O)Nc1c(/C=C/c2nc3c(O)cccc3cc2)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1/C=C/c1ccc2c(n1)c(O)ccc2)CCc1[nH]nc(n1)C
• InChI: InChI=1S/C23H21N5O2/c1-15-24-21(28-27-15)13-14-22(30)26-19-7-3-2-5-16(19)9-11-18-12-10-17-6-4-8-20(29)23(17)25-18/h2-12,29H,13-14H2,1H3,(H,26,30)(H,24,27,28)/b11-9+
• InChIKey: RBAWVFVQMUDKOZ-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide
• IUPAC传统名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}-3-(5-methyl-2H-1,2,4-triazol-3-yl)propanamide
• 别名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)vinyl]phenyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.002574
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.2955723
• LogD (pH = 7.4): 4.3095007
• Log P: 4.3206367
• 摩尔折射率: 118.0651 cm^3
• 极化性: 44.743942 Å^3
• 极化表面积: 103.79 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: 3
• Log P: 3.1
• LOG S: -4.18
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6