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

• ChemBase编号: 221111
• 分子式: C20H15N3O5
• 平均质量: 377.3502
• 单一同位素质量: 377.1011706
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(=O)o2)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C20H15N3O5/c24-17(21-13-6-7-16-12(11-13)5-8-18(25)28-16)9-10-23-19(26)14-3-1-2-4-15(14)22-20(23)27/h1-8,11H,9-10H2,(H,21,24)(H,22,27)
• InChIKey: VGTFDSFCKUXOGQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277021
• PubChem CID: 42507237

理论计算性质

• Acid pKa: 11.426718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.580035
• LogD (pH = 7.4): 2.5799966
• Log P: 2.5800354
• 摩尔折射率: 103.2247 cm^3
• 极化性: 37.220867 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4
• 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