ethyl 2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 436577
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H23N3O4/c1-4-25-18(24)16-12-26-19(20-16)22-6-5-21(17(23)11-22)10-15-8-13(2)7-14(3)9-15/h7-9,12H,4-6,10-11H2,1-3H3
• InChIKey: YCYJCHDOMDRVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.391449
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.15175
• LogD (pH = 7.4): 3.15175
• Log P: 2.95175
• 摩尔折射率: 97.4974 cm^3
• 极化性: 36.572357 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: 1.84
• LOG S: -3.38
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6