N-ethyl-3-(3-hydroxyquinoxalin-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide

• ChemBase编号: 664774
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N(Cc1ccc(SC)cc1)CC)O
• Canonical SMILES: CCN(C(=O)CCc1nc2ccccc2nc1O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C21H23N3O2S/c1-3-24(14-15-8-10-16(27-2)11-9-15)20(25)13-12-19-21(26)23-18-7-5-4-6-17(18)22-19/h4-11H,3,12-14H2,1-2H3,(H,23,26)
• InChIKey: CKKNVERNWGLYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(3-hydroxyquinoxalin-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• IUPAC传统名: N-ethyl-3-(3-hydroxyquinoxalin-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• 别名: N-ethyl-3-(3-hydroxy-2-quinoxalinyl)-N-[4-(methylthio)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8960965
• LogD (pH = 7.4): 3.8960128
• Log P: 3.8961112
• 摩尔折射率: 108.9653 cm^3
• 极化性: 43.407604 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.36
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7