N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 841096
• 分子式: C15H15N3O4S
• 平均质量: 333.3623
• 单一同位素质量: 333.07832698
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C15H15N3O4S/c19-14(16-10-7-8-23(21,22)9-10)6-5-13-15(20)18-12-4-2-1-3-11(12)17-13/h1-4,7-8,10H,5-6,9H2,(H,16,19)(H,18,20)
• InChIKey: ZHRPNAYNQPNVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-(3-hydroxy-2-quinoxalinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.037112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.059170604
• LogD (pH = 7.4): 0.059086386
• Log P: 0.059185326
• 摩尔折射率: 82.4096 cm^3
• 极化性: 33.988586 Å^3
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.86
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 4