5,5-dimethyl-3-[(3-methylquinoxalin-2-yl)methyl]-1,3-oxazolidine-2,4-dione

• ChemBase编号: 828941
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: O=C1OC(C(=O)N1Cc1nc2ccccc2nc1C)(C)C
• InChI: InChI=1S/C15H15N3O3/c1-9-12(17-11-7-5-4-6-10(11)16-9)8-18-13(19)15(2,3)21-14(18)20/h4-7H,8H2,1-3H3
• InChIKey: YJBWOVKBZBJVMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-[(3-methylquinoxalin-2-yl)methyl]-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-[(3-methylquinoxalin-2-yl)methyl]-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[(3-methylquinoxalin-2-yl)methyl]-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.767162
• LogD (pH = 7.4): 1.7672924
• Log P: 1.767294
• 摩尔折射率: 73.2745 cm^3
• 极化性: 30.112844 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.72
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 2