2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 684244
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O3/c1-4-18-21-13(2)16(20(26)22-18)11-19(25)24(3)12-15-10-17(23-27-15)14-8-6-5-7-9-14/h5-10H,4,11-12H2,1-3H3,(H,21,22,26)
• InChIKey: KDSYFJQSWFRREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.187852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5958195
• LogD (pH = 7.4): 1.5896919
• Log P: 1.5959069
• 摩尔折射率: 102.7311 cm^3
• 极化性: 39.689774 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: 1.22
• LOG S: -2.91
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6