3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide

• ChemBase编号: 620837
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H20N4O3/c1-10-9-11(2)19(15(21)16-10)7-5-14(20)18(4)12(3)13-6-8-22-17-13/h6,8-9,12H,5,7H2,1-4H3
• InChIKey: ZOXBBJFCZHBKEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(1-isoxazol-3-ylethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13007738
• LogD (pH = 7.4): 0.13007765
• Log P: 0.13007765
• 摩尔折射率: 82.697 cm^3
• 极化性: 30.641315 Å^3
• 极化表面积: 79.01 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: 0
• Log P: -0.21
• LOG S: -2.55
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5