2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-(2-oxo-2H-chromen-6-yl)acetamide

• ChemBase编号: 220903
• 分子式: C19H13N3O5
• 平均质量: 363.32362
• 单一同位素质量: 363.08552053
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=c1ccc2c(o1)ccc(c2)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C19H13N3O5/c23-16(20-12-6-7-15-11(9-12)5-8-17(24)27-15)10-22-18(25)13-3-1-2-4-14(13)21-19(22)26/h1-9H,10H2,(H,20,23)(H,21,26)
• InChIKey: KHUWEMKMFQSBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-(2-oxo-2H-chromen-6-yl)acetamide
• IUPAC传统名: 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)acetamide

登记号

• PubChem SID: 164276813
• PubChem CID: 42506993

理论计算性质

• Acid pKa: 10.9465275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3430212
• LogD (pH = 7.4): 2.3429017
• Log P: 2.3430226
• 摩尔折射率: 98.5253 cm^3
• 极化性: 35.39031 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds