3-(3-hydroxyquinoxalin-2-yl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase编号: 396926
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H21N5O2/c1-26-18-9-5-4-8-16(18)24-19(26)12-13-22-20(27)11-10-17-21(28)25-15-7-3-2-6-14(15)23-17/h2-9H,10-13H2,1H3,(H,22,27)(H,25,28)
• InChIKey: WAYYAGQLSAPEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.039263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.332275
• LogD (pH = 7.4): 2.5046613
• Log P: 2.5075235
• 摩尔折射率: 104.3947 cm^3
• 极化性: 42.764515 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 2.83
• LOG S: -5.46
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6