2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide

• ChemBase编号: 554709
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCc1cc(=O)[nH]cn1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NCc1nc[nH]c(=O)c1)C
• InChI: InChI=1S/C19H19N3O5/c1-3-12-6-18(24)27-16-8-14(4-5-15(12)16)26-11(2)19(25)20-9-13-7-17(23)22-10-21-13/h4-8,10-11H,3,9H2,1-2H3,(H,20,25)(H,21,22,23)
• InChIKey: PQAZUKUJBAXSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide
• IUPAC传统名: 2-[(4-ethyl-2-oxochromen-7-yl)oxy]-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
• 别名: 2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.422072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.94903564
• LogD (pH = 7.4): 0.94545186
• Log P: 0.94908977
• 摩尔折射率: 98.1529 cm^3
• 极化性: 37.022346 Å^3
• 极化表面积: 106.09 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: 6
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.45
• 极化表面积: 114.29 Å^2
• 可自由旋转的化学键: 6