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

• ChemBase编号: 558971
• 分子式: C23H26ClN3O3
• 平均质量: 427.92384
• 单一同位素质量: 427.16626939
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCN(CC1)c1ccccc1Cl)C
• InChI: InChI=1S/C23H26ClN3O3/c1-16-19(25-23(30-16)17-8-9-21(28-2)22(14-17)29-3)15-26-10-12-27(13-11-26)20-7-5-4-6-18(20)24/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: AZIWIUXDRCKCQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.339285
• LogD (pH = 7.4): 4.1571927
• Log P: 4.1892796
• 摩尔折射率: 129.319 cm^3
• 极化性: 45.988235 Å^3
• 极化表面积: 50.97 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: 3.93
• LOG S: -4.1
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 4