N-[(2-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 428241
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCc1nc([nH]c(=O)c1)CCCC
• Canonical SMILES: CCCCc1nc(CNC(=O)c2cc(=O)c3c(o2)cccc3)cc(=O)[nH]1
• InChI: InChI=1S/C19H19N3O4/c1-2-3-8-17-21-12(9-18(24)22-17)11-20-19(25)16-10-14(23)13-6-4-5-7-15(13)26-16/h4-7,9-10H,2-3,8,11H2,1H3,(H,20,25)(H,21,22,24)
• InChIKey: BQTOTWPLXGEONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[(2-butyl-6-oxo-1H-pyrimidin-4-yl)methyl]-4-oxochromene-2-carboxamide
• 别名: N-[(2-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.247303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4680959
• LogD (pH = 7.4): 1.4627435
• Log P: 1.4681696
• 摩尔折射率: 97.5924 cm^3
• 极化性: 36.22993 Å^3
• 极化表面积: 96.86 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: 1.08
• LOG S: -2.7
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 6