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

• ChemBase编号: 635988
• 分子式: C22H24ClN3O
• 平均质量: 381.89846
• 单一同位素质量: 381.16079008
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C22H24ClN3O/c1-16-5-3-6-18(13-16)22-24-21(17(2)27-22)15-25-9-11-26(12-10-25)20-8-4-7-19(23)14-20/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: VHDVGURKZJSQNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5826082
• LogD (pH = 7.4): 4.893133
• Log P: 5.0180435
• 摩尔折射率: 121.4338 cm^3
• 极化性: 42.715588 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.69
• LOG S: -5.46
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4