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

• ChemBase编号: 442021
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(N(CCNC(=O)CCc1nc2c(nc1O)cccc2)C)C
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H20N4O4S/c1-19(24(2,22)23)10-9-16-14(20)8-7-13-15(21)18-12-6-4-3-5-11(12)17-13/h3-6H,7-10H2,1-2H3,(H,16,20)(H,18,21)
• InChIKey: AZSBDDPNMFOJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.039233
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2965001
• LogD (pH = 7.4): -0.2965839
• Log P: -0.2964854
• 摩尔折射率: 87.8398 cm^3
• 极化性: 36.103493 Å^3
• 极化表面积: 112.49 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: 6
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.34
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 6