ethyl 2-{methyl[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}-1,3-oxazole-4-carboxylate

• ChemBase编号: 722097
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: n1c(coc1N(Cc1[nH]c(=O)c2c(n1)cccc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H16N4O4/c1-3-23-15(22)12-9-24-16(18-12)20(2)8-13-17-11-7-5-4-6-10(11)14(21)19-13/h4-7,9H,3,8H2,1-2H3,(H,17,19,21)
• InChIKey: HNAQOVRGNOJYLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{methyl[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{methyl[(4-oxo-3H-quinazolin-2-yl)methyl]amino}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{methyl[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]amino}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 9.648435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9281472
• LogD (pH = 7.4): 1.9261898
• Log P: 1.7283359
• 摩尔折射率: 87.902 cm^3
• 极化性: 31.752491 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.52
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 6