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

• ChemBase编号: 515454
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: n1(c(=O)oc(c1C)C)Cc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)Cn1c(=O)oc(c1C)C
• InChI: InChI=1S/C14H15N3O2/c1-9-4-5-13-15-12(7-16(13)6-9)8-17-10(2)11(3)19-14(17)18/h4-7H,8H2,1-3H3
• InChIKey: UHLYFXLZJCRQRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.40863678
• LogD (pH = 7.4): 1.5244162
• Log P: 1.7329103
• 摩尔折射率: 73.9397 cm^3
• 极化性: 27.033712 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.05
• 极化表面积: 52.44 Å^2
• 可自由旋转的化学键: 2