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

• ChemBase编号: 220629
• 分子式: C21H17N3O5
• 平均质量: 391.37678
• 单一同位素质量: 391.11682066
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(=O)o2)CCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H17N3O5/c25-18(22-14-8-9-17-13(12-14)7-10-19(26)29-17)6-3-11-24-20(27)15-4-1-2-5-16(15)23-21(24)28/h1-2,4-5,7-10,12H,3,6,11H2,(H,22,25)(H,23,28)
• InChIKey: CSYLMPDXDQPREC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276539
• PubChem CID: 42506632

理论计算性质

• Acid pKa: 11.428658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8686962
• LogD (pH = 7.4): 2.868658
• Log P: 2.8686967
• 摩尔折射率: 107.9797 cm^3
• 极化性: 39.052547 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5
• 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