2-(2,5-dimethylphenoxy)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]propanamide

• ChemBase编号: 855828
• 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)C(Oc1c(ccc(c1)C)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)NCc1nc(C)cc(=O)[nH]1)C)C
• InChI: InChI=1S/C17H21N3O3/c1-10-5-6-11(2)14(7-10)23-13(4)17(22)18-9-15-19-12(3)8-16(21)20-15/h5-8,13H,9H2,1-4H3,(H,18,22)(H,19,20,21)
• InChIKey: ZPUQAODRCKPWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.111403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7001126
• LogD (pH = 7.4): 1.6928177
• Log P: 1.700216
• 摩尔折射率: 88.5107 cm^3
• 极化性: 33.29591 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: 1.08
• LOG S: -2.42
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5