ethyl 2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 618615
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H21N3O4/c1-3-24-17(23)15-12-25-18(19-15)21-9-8-20(16(22)11-21)10-14-6-4-13(2)5-7-14/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: KXFPSOCNWWKSPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.39145
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6383288
• LogD (pH = 7.4): 2.6383288
• Log P: 2.4383287
• 摩尔折射率: 92.4562 cm^3
• 极化性: 34.814266 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.88
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6