3-ethyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 538906
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H18N4O3/c1-2-10-9-13(23-20-10)16(22)17-8-7-14-18-12-6-4-3-5-11(12)15(21)19-14/h3-6,13H,2,7-9H2,1H3,(H,17,22)(H,18,19,21)
• InChIKey: GXBYTLZGCREBCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.896268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9448781
• LogD (pH = 7.4): 0.9499756
• Log P: 0.9510532
• 摩尔折射率: 85.345 cm^3
• 极化性: 31.66294 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.28
• 极化表面积: 96.44 Å^2
• 可自由旋转的化学键: 5