N-{[(2-oxo-2H-chromen-6-yl)carbamoyl]methyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 222967
• 分子式: C21H16N4O5
• 平均质量: 404.37554
• 单一同位素质量: 404.11206963
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(=O)o2)CNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H16N4O5/c26-18(24-14-6-7-17-13(9-14)5-8-20(28)30-17)10-22-19(27)11-25-12-23-16-4-2-1-3-15(16)21(25)29/h1-9,12H,10-11H2,(H,22,27)(H,24,26)
• InChIKey: HHKOWJJISRWAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2-oxo-2H-chromen-6-yl)carbamoyl]methyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-{[(2-oxochromen-6-yl)carbamoyl]methyl}-2-(4-oxoquinazolin-3-yl)acetamide

登记号

• PubChem SID: 164278877
• PubChem CID: 45490608

理论计算性质

• Acid pKa: 11.92864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.56439596
• LogD (pH = 7.4): 0.5655079
• Log P: 0.56553364
• 摩尔折射率: 110.4521 cm^3
• 极化性: 39.791805 Å^3
• 极化表面积: 117.17 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