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

• ChemBase编号: 713890
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCN(C(=O)C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H21N3O5/c1-3-25-17(23)15-12-26-18(19-15)21-8-7-20(16(22)11-21)10-13-5-4-6-14(9-13)24-2/h4-6,9,12H,3,7-8,10-11H2,1-2H3
• InChIKey: KEQOELAELNOBPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.391436
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.967236
• LogD (pH = 7.4): 1.967236
• Log P: 1.767236
• 摩尔折射率: 93.8782 cm^3
• 极化性: 35.602726 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.54
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7