5,5-dimethyl-3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-oxazolidine-2,4-dione

• ChemBase编号: 430361
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C14H15N3O3/c1-9-4-5-11-15-10(7-16(11)6-9)8-17-12(18)14(2,3)20-13(17)19/h4-7H,8H2,1-3H3
• InChIKey: WRAJXJOXXJXNOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88356817
• LogD (pH = 7.4): 1.583552
• Log P: 1.6098163
• 摩尔折射率: 72.2102 cm^3
• 极化性: 27.386763 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.67
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2