4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 344892
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(no2)O)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H19N3O5/c1-24-13-4-2-12(3-5-13)20-9-8-19(11-17(20)23)16(22)7-6-14-10-15(21)18-25-14/h2-5,10H,6-9,11H2,1H3,(H,18,21)
• InChIKey: OIEAIPPNLNQKTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43738532
• LogD (pH = 7.4): -0.7731367
• Log P: 0.5626586
• 摩尔折射率: 89.3221 cm^3
• 极化性: 33.696846 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.13
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5