methyl 2-{3-oxo-1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperazin-2-yl}acetate

• ChemBase编号: 541941
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CC(=O)OC)onc(c1)CCc1ccccc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C19H21N3O5/c1-26-17(23)12-15-18(24)20-9-10-22(15)19(25)16-11-14(21-27-16)8-7-13-5-3-2-4-6-13/h2-6,11,15H,7-10,12H2,1H3,(H,20,24)
• InChIKey: JACCAGWLRLQDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-oxo-1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{3-oxo-1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperazin-2-yl}acetate
• 别名: methyl (3-oxo-1-{[3-(2-phenylethyl)-5-isoxazolyl]carbonyl}-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.168767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7621009
• LogD (pH = 7.4): 0.76210093
• Log P: 0.76210165
• 摩尔折射率: 96.2966 cm^3
• 极化性: 36.511414 Å^3
• 极化表面积: 101.74 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: 1
• Log P: 1.7
• LOG S: -2.73
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 6