1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 541145
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H24ClN3O3/c1-16-20(25-23(30-16)18-3-2-4-19(24)12-18)14-27-9-7-26(8-10-27)13-17-5-6-21-22(11-17)29-15-28-21/h2-6,11-12H,7-10,13-15H2,1H3
• InChIKey: MYYILOBVCYDOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.46
• LOG S: -2.51
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.221874
• LogD (pH = 7.4): 3.7334163
• Log P: 3.9612083
• 摩尔折射率: 126.2736 cm^3
• 极化性: 45.639008 Å^3
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5