N-({2-[(4-methoxyphenyl)methyl]-6-oxo-1,6-dihydropyrimidin-4-yl}methyl)furan-3-carboxamide

• ChemBase编号: 691471
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)c1cocc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc(CNC(=O)c2cocc2)cc(=O)[nH]1
• InChI: InChI=1S/C18H17N3O4/c1-24-15-4-2-12(3-5-15)8-16-20-14(9-17(22)21-16)10-19-18(23)13-6-7-25-11-13/h2-7,9,11H,8,10H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: YQRLZAGFDYWJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(4-methoxyphenyl)methyl]-6-oxo-1,6-dihydropyrimidin-4-yl}methyl)furan-3-carboxamide
• IUPAC传统名: N-({2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-4-yl}methyl)furan-3-carboxamide
• 别名: N-{[2-(4-methoxybenzyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 9.203449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0290549
• LogD (pH = 7.4): 1.0231346
• Log P: 1.0291321
• 摩尔折射率: 92.1828 cm^3
• 极化性: 34.19917 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.15
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 6