methyl 4-{5-methyl-4-[(3-oxo-4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl}benzoate

• ChemBase编号: 641849
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C23H23N3O4/c1-16-20(24-22(30-16)17-8-10-18(11-9-17)23(28)29-2)14-25-12-13-26(21(27)15-25)19-6-4-3-5-7-19/h3-11H,12-15H2,1-2H3
• InChIKey: JJSULOFDELCSLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.531143
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6277816
• LogD (pH = 7.4): 2.768516
• Log P: 2.7706406
• 摩尔折射率: 122.5733 cm^3
• 极化性: 43.56422 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 4.06
• LOG S: -3.8
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5