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

• ChemBase编号: 380425
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 411.17135477
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C23H26ClN3O2/c1-17-21(25-23(29-17)18-7-5-8-20(24)14-18)16-27-12-10-26(11-13-27)15-19-6-3-4-9-22(19)28-2/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: WRKNWRLQWXEIMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3175726
• LogD (pH = 7.4): 3.895707
• Log P: 4.1803036
• 摩尔折射率: 126.9699 cm^3
• 极化性: 45.693634 Å^3

Provided by Chembridge

• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.82
• LOG S: -3.14