methyl 4-{4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl}benzoate

• ChemBase编号: 693790
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1)O
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C18H21N3O5/c1-25-18(24)13-2-4-14(5-3-13)20-8-10-21(11-9-20)17(23)7-6-15-12-16(22)19-26-15/h2-5,12H,6-11H2,1H3,(H,19,22)
• InChIKey: HLFANPFROZKINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• Acid pKa: 5.969529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7319101
• LogD (pH = 7.4): 0.5214274
• Log P: 1.8572203
• 摩尔折射率: 95.924 cm^3
• 极化性: 35.528126 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.03
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6