N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 392657
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCCc1nc([nH]c(=O)c1)C
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)NCCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C16H17N3O4/c1-9-18-10(7-14(21)19-9)5-6-17-16(22)11-8-23-13-4-2-3-12(20)15(11)13/h7-8H,2-6H2,1H3,(H,17,22)(H,18,19,21)
• InChIKey: BJUKRHZPONKTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.288201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.515671
• LogD (pH = 7.4): -0.520546
• Log P: -0.5156042
• 摩尔折射率: 84.1633 cm^3
• 极化性: 30.67804 Å^3
• 极化表面积: 100.77 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: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.5
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 4