2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}acetamide

• ChemBase编号: 623599
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCc1noc(c1)c1ccc(cc1)C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCc1noc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C18H18N4O4/c1-11-3-5-13(6-4-11)15-7-14(21-26-15)8-19-16(23)10-22-9-12(2)17(24)20-18(22)25/h3-7,9H,8,10H2,1-2H3,(H,19,23)(H,20,24,25)
• InChIKey: PZJLDTBMNXNOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-{[5-(4-methylphenyl)isoxazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.001211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9097765
• LogD (pH = 7.4): 0.90871656
• Log P: 0.9097906
• 摩尔折射率: 93.6139 cm^3
• 极化性: 36.43841 Å^3
• 极化表面积: 104.54 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: 0.55
• LOG S: -2.25
• 极化表面积: 109.99 Å^2
• 可自由旋转的化学键: 5