methyl 2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 364810
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)CC(=O)OC)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CCNC(=O)C1CC(=O)OC)C
• InChI: InChI=1S/C20H25N3O5/c1-4-27-17-8-6-5-7-14(17)20-22-15(13(2)28-20)12-23-10-9-21-19(25)16(23)11-18(24)26-3/h5-8,16H,4,9-12H2,1-3H3,(H,21,25)
• InChIKey: KWCJEQJMZYUUPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl (1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.482164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0522054
• LogD (pH = 7.4): 1.156013
• Log P: 1.1575123
• 摩尔折射率: 112.3839 cm^3
• 极化性: 40.24415 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -1.59
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5