3-(3-hydroxyquinoxalin-2-yl)-N-[2-methoxy-2-(thiophen-2-yl)ethyl]propanamide

• ChemBase编号: 659916
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCC(c1sccc1)OC)O
• Canonical SMILES: COC(c1cccs1)CNC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H19N3O3S/c1-24-15(16-7-4-10-25-16)11-19-17(22)9-8-14-18(23)21-13-6-3-2-5-12(13)20-14/h2-7,10,15H,8-9,11H2,1H3,(H,19,22)(H,21,23)
• InChIKey: BNJCYMZLXUSLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-[2-methoxy-2-(thiophen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[2-methoxy-2-(thiophen-2-yl)ethyl]propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-[2-methoxy-2-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.039241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6130683
• LogD (pH = 7.4): 2.6129844
• Log P: 2.613083
• 摩尔折射率: 94.1647 cm^3
• 极化性: 37.85766 Å^3
• 极化表面积: 84.34 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: 2
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7