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

• ChemBase编号: 647612
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C16H22N4O3/c1-10(2)7-13-9-14(19-23-13)15(21)17-5-6-20-12(4)8-11(3)18-16(20)22/h8-10H,5-7H2,1-4H3,(H,17,21)
• InChIKey: WWJJHGOYIPQRFX-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-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-5-isobutylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.395962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1155218
• LogD (pH = 7.4): 1.115518
• Log P: 1.1155219
• 摩尔折射率: 88.2285 cm^3
• 极化性: 32.20155 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.92
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 6