1-(2,3-dimethylquinoxalin-6-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea

• ChemBase编号: 640954
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1cc2nc(c(nc2cc1)C)C)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(c(n2)C)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H21N5O3S/c1-10-11(2)18-14-9-12(5-6-13(14)17-10)19-15(21)16-7-8-20(3)24(4,22)23/h5-6,9H,7-8H2,1-4H3,(H2,16,19,21)
• InChIKey: PUFGBSWGZPOZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• IUPAC传统名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• 别名: N-[2-({[(2,3-dimethylquinoxalin-6-yl)amino]carbonyl}amino)ethyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.27203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5699917
• LogD (pH = 7.4): -0.56976616
• Log P: -0.5697627
• 摩尔折射率: 90.9611 cm^3
• 极化性: 36.452625 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.46
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4