1-(2,3-dimethylquinoxalin-6-yl)-3-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase编号: 857847
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(N(Cc1noc(c1)C(C)C)C)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(N(Cc1noc(c1)C(C)C)C)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H23N5O2/c1-11(2)18-9-15(23-26-18)10-24(5)19(25)22-14-6-7-16-17(8-14)21-13(4)12(3)20-16/h6-9,11H,10H2,1-5H3,(H,22,25)
• InChIKey: RMECFHSLKBDIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxalin-6-yl)-3-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC传统名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-3-methylurea
• 别名: N'-(2,3-dimethylquinoxalin-6-yl)-N-[(5-isopropylisoxazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.108469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1706536
• LogD (pH = 7.4): 2.170879
• Log P: 2.1708827
• 摩尔折射率: 99.6442 cm^3
• 极化性: 38.454994 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 2.89
• LOG S: -4.25
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4