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

• ChemBase编号: 359342
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: C1(=O)N(CCN(C1C)C(=O)CCc1cc(no1)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C18H21N3O5/c1-12-18(24)21(13-3-5-14(25-2)6-4-13)10-9-20(12)17(23)8-7-15-11-16(22)19-26-15/h3-6,11-12H,7-10H2,1-2H3,(H,19,22)
• InChIKey: CWRAPUVSSDPXEI-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)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-1-(4-methoxyphenyl)-3-methyl-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): 1.0061495
• LogD (pH = 7.4): -0.2043724
• Log P: 1.1314229
• 摩尔折射率: 93.816 cm^3
• 极化性: 35.524536 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: 0.97
• LOG S: -2.65
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5