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

• ChemBase编号: 833205
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(c2c(oc1)cc(cc2C)C)CC(=O)NCc1cc(=O)[nH]cn1
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2)C)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H17N3O3/c1-10-3-11(2)17-12(8-23-14(17)4-10)5-15(21)18-7-13-6-16(22)20-9-19-13/h3-4,6,8-9H,5,7H2,1-2H3,(H,18,21)(H,19,20,22)
• InChIKey: HDBMLXVXDOSCBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.422299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3295866
• LogD (pH = 7.4): 1.3260148
• Log P: 1.3296509
• 摩尔折射率: 86.9687 cm^3
• 极化性: 33.292885 Å^3
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.19
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 4