N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 711934
• 分子式: C16H13N3O5
• 平均质量: 327.29152
• 单一同位素质量: 327.08552053
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C16H13N3O5/c1-7-4-14(21)24-12-3-8(2)10(5-9(7)12)17-15(22)11-6-13(20)19-16(23)18-11/h3-6H,1-2H3,(H,17,22)(H2,18,19,20,23)
• InChIKey: SQHWYNBADFPBKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.283632
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8294965
• LogD (pH = 7.4): 0.8239913
• Log P: 0.8295672
• 摩尔折射率: 86.3657 cm^3
• 极化性: 31.26504 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.26
• LOG S: -3.12
• 极化表面积: 125.03 Å^2
• 可自由旋转的化学键: 2