3-(3-hydroxyquinoxalin-2-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide

• ChemBase编号: 691767
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(ccn1)C)CN(C(=O)CCc1nc2c(nc1O)cccc2)CCC
• Canonical SMILES: CCCN(C(=O)CCc1nc2ccccc2nc1O)Cc1nccn1C
• InChI: InChI=1S/C19H23N5O2/c1-3-11-24(13-17-20-10-12-23(17)2)18(25)9-8-16-19(26)22-15-7-5-4-6-14(15)21-16/h4-7,10,12H,3,8-9,11,13H2,1-2H3,(H,22,26)
• InChIKey: PLHXTMCYAANVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylpropanamide
• 别名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide

理论计算性质

JChem

• Acid pKa: 11.039297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4200476
• LogD (pH = 7.4): 1.9510022
• Log P: 1.968789
• 摩尔折射率: 97.9089 cm^3
• 极化性: 38.925663 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.49
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7