3-(3-hydroxyquinoxalin-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}propanamide

• ChemBase编号: 338872
• 分子式: C14H14F3N3O2S
• 平均质量: 345.3400696
• 单一同位素质量: 345.07588236
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCCSC(F)(F)F)O
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCSC(F)(F)F
• InChI: InChI=1S/C14H14F3N3O2S/c15-14(16,17)23-8-7-18-12(21)6-5-11-13(22)20-10-4-2-1-3-9(10)19-11/h1-4H,5-8H2,(H,18,21)(H,20,22)
• InChIKey: GUGJAYJGUBRFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-{2-[(trifluoromethyl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.038422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0958004
• LogD (pH = 7.4): 3.0957165
• Log P: 3.0958152
• 摩尔折射率: 79.301 cm^3
• 极化性: 31.294783 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 3.2
• LOG S: -4.45
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7