N-{[2-(2,5-dimethoxyphenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 434937
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(CNC(=O)C)cc(=O)[nH]1)OC
• InChI: InChI=1S/C15H17N3O4/c1-9(19)16-8-10-6-14(20)18-15(17-10)12-7-11(21-2)4-5-13(12)22-3/h4-7H,8H2,1-3H3,(H,16,19)(H,17,18,20)
• InChIKey: AVOZZSQGAOWNTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,5-dimethoxyphenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(2,5-dimethoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]methyl}acetamide
• 别名: N-{[2-(2,5-dimethoxyphenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.973497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10325435
• LogD (pH = 7.4): -0.11324752
• Log P: -0.1031245
• 摩尔折射率: 81.4107 cm^3
• 极化性: 30.466991 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.0
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 5