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

• ChemBase编号: 580292
• 分子式: C24H28ClN3O3
• 平均质量: 441.95042
• 单一同位素质量: 441.18191945
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCN(CC1)c1cc(Cl)ccc1C)C
• InChI: InChI=1S/C24H28ClN3O3/c1-16-5-7-19(25)14-21(16)28-11-9-27(10-12-28)15-20-17(2)31-24(26-20)18-6-8-22(29-3)23(13-18)30-4/h5-8,13-14H,9-12,15H2,1-4H3
• InChIKey: BGQNTEZVMGPNBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methylphenyl)-4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(5-chloro-2-methylphenyl)-4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(5-chloro-2-methylphenyl)-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): 3.3366814
• LogD (pH = 7.4): 4.594884
• Log P: 4.7027006
• 摩尔折射率: 134.3602 cm^3
• 极化性: 47.745083 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: 4.42
• LOG S: -5.14
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 4