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

• ChemBase编号: 644398
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: [nH]1c(=O)cc(nc1COc1ccccc1)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1nc(COc2ccccc2)[nH]c(=O)c1
• InChI: InChI=1S/C14H15N3O3/c1-10(18)15-8-11-7-14(19)17-13(16-11)9-20-12-5-3-2-4-6-12/h2-7H,8-9H2,1H3,(H,15,18)(H,16,17,19)
• InChIKey: JTYWIIIBLWXXEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12518291
• LogD (pH = 7.4): -0.13511446
• Log P: -0.12505282
• 摩尔折射率: 73.7759 cm^3
• 极化性: 27.938862 Å^3
• 极化表面积: 79.79 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: 4
• 质子供体: 2
• Log P: -0.79
• LOG S: -1.83
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5