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

• ChemBase编号: 580956
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN3O3/c1-16-21(25-22(30-16)17-3-7-19(24)8-4-17)15-26-11-13-27(14-12-26)20-9-5-18(6-10-20)23(28)29-2/h3-10H,11-15H2,1-2H3
• InChIKey: HZJIUPNMAZEFQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1799273
• LogD (pH = 7.4): 4.408744
• Log P: 4.508099
• 摩尔折射率: 128.4179 cm^3
• 极化性: 45.372753 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.29
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5