N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 783052
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)COc1c(c(ccc1C)C)C)C
• Canonical SMILES: O=C(NCc1nc(C)cc(=O)[nH]1)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C17H21N3O3/c1-10-5-6-11(2)17(13(10)4)23-9-16(22)18-8-14-19-12(3)7-15(21)20-14/h5-7H,8-9H2,1-4H3,(H,18,22)(H,19,20,21)
• InChIKey: UJKOTRYDBQQHGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 9.111417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6447691
• LogD (pH = 7.4): 1.637475
• Log P: 1.6448733
• 摩尔折射率: 89.058 cm^3
• 极化性: 33.221207 Å^3
• 极化表面积: 79.79 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.54
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5