5,5-dimethyl-3-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3-oxazolidine-2,4-dione

• ChemBase编号: 328699
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1nc2n(c(=O)c1)cccc2C
• Canonical SMILES: O=C1OC(C(=O)N1Cc1cc(=O)n2c(n1)c(C)ccc2)(C)C
• InChI: InChI=1S/C15H15N3O4/c1-9-5-4-6-17-11(19)7-10(16-12(9)17)8-18-13(20)15(2,3)22-14(18)21/h4-7H,8H2,1-3H3
• InChIKey: AALQKRKBZBQLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-({9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-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): 1.111502
• LogD (pH = 7.4): 1.1115029
• Log P: 1.1115029
• 摩尔折射率: 79.5879 cm^3
• 极化性: 29.438229 Å^3
• 极化表面积: 79.28 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: 1.49
• LOG S: -2.67
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 2