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

• ChemBase编号: 436845
• 分子式: C23H26ClN3O3
• 平均质量: 427.92384
• 单一同位素质量: 427.16626939
• SMILES: c1(nc(c(o1)C)CN1CCN(c2c(Cl)cccc2)CC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCN(CC1)c1ccccc1Cl)C
• InChI: InChI=1S/C23H26ClN3O3/c1-16-20(25-23(30-16)18-9-8-17(28-2)14-22(18)29-3)15-26-10-12-27(13-11-26)21-7-5-4-6-19(21)24/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: VOEHMLMXVCQYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(2-chlorophenyl)-4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(2-chlorophenyl)-4-{[2-(2,4-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): 3.3787432
• LogD (pH = 7.4): 4.1603374
• Log P: 4.1892796
• 摩尔折射率: 129.319 cm^3
• 极化性: 45.990566 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: 3.72
• LOG S: -4.13
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 4