N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 475966
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C15H15N5O3/c1-8-11(15(22)18-9(2)17-8)6-14(21)16-7-10-3-4-12-13(5-10)20-23-19-12/h3-5H,6-7H2,1-2H3,(H,16,21)(H,17,18,22)
• InChIKey: GXBQKUUEEXWMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.217195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29599333
• LogD (pH = 7.4): -0.301717
• Log P: -0.2959046
• 摩尔折射率: 83.2006 cm^3
• 极化性: 31.748507 Å^3
• 极化表面积: 109.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.83
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 4