ethyl 4-(4-oxo-3,4-dihydroquinazoline-2-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 706389
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H18N4O4/c1-2-24-16(23)20-9-7-19(8-10-20)15(22)13-17-12-6-4-3-5-11(12)14(21)18-13/h3-6H,2,7-10H2,1H3,(H,17,18,21)
• InChIKey: BVDDKMLYSCWCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-oxo-3,4-dihydroquinazoline-2-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-oxo-3H-quinazoline-2-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(4-oxo-3,4-dihydro-2-quinazolinyl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 7.7616014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42145282
• LogD (pH = 7.4): 0.28775188
• Log P: 0.42355716
• 摩尔折射率: 87.4939 cm^3
• 极化性: 32.19432 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -3.71
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 1