N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 743021
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1noc(c1)c1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O3/c1-12-10-13(2)22(18(24)20-12)9-8-19-17(23)15-11-16(25-21-15)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,23)
• InChIKey: DOVXHPQYJMCQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.734444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2290767
• LogD (pH = 7.4): 1.2290751
• Log P: 1.2290769
• 摩尔折射率: 94.4189 cm^3
• 极化性: 35.81185 Å^3
• 极化表面积: 87.8 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: 1
• Log P: 0.3
• LOG S: -3.23
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 5