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

• ChemBase编号: 499903
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ccc(C(=O)OC)cc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C23H24ClN3O3/c1-16-21(25-22(30-16)19-5-3-4-6-20(19)24)15-26-11-13-27(14-12-26)18-9-7-17(8-10-18)23(28)29-2/h3-10H,11-15H2,1-2H3
• InChIKey: ORWHQSTVESSJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)benzoate
• 别名: methyl 4-(4-{[2-(2-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): 3.2144175
• LogD (pH = 7.4): 4.4159594
• Log P: 4.508099
• 摩尔折射率: 128.4179 cm^3
• 极化性: 45.38876 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: 4.07
• LOG S: -5.01
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5