N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 362317
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)c1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H19N3O3/c1-11(2)10-23-14-7-5-4-6-13(14)17(22)18-9-15-19-12(3)8-16(21)20-15/h4-8H,1,9-10H2,2-3H3,(H,18,22)(H,19,20,21)
• InChIKey: XRRXKPFWXFZYSO-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-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 9.111363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2587209
• LogD (pH = 7.4): 1.2514207
• Log P: 1.2588198
• 摩尔折射率: 88.5507 cm^3
• 极化性: 32.988884 Å^3
• 极化表面积: 79.79 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.51
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 6