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

• ChemBase编号: 422578
• 分子式: C24H28ClN3O2
• 平均质量: 425.95102
• 单一同位素质量: 425.18700483
• SMILES: c1(nc(c(o1)C)CN1CCN(c2cc(Cl)ccc2)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1CCN(CC1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C24H28ClN3O2/c1-16-17(2)23(29-4)9-8-21(16)24-26-22(18(3)30-24)15-27-10-12-28(13-11-27)20-7-5-6-19(25)14-20/h5-9,14H,10-13,15H2,1-4H3
• InChIKey: QYAGPBKZSFRFLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9517424
• LogD (pH = 7.4): 5.252344
• Log P: 5.3737936
• 摩尔折射率: 132.9382 cm^3
• 极化性: 46.991398 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.86
• LOG S: -5.53
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4