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

• ChemBase编号: 624230
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN3O3/c1-16-21(25-23(30-16)18-5-7-19(24)8-6-18)14-26-11-12-27(22(28)15-26)13-17-3-9-20(29-2)10-4-17/h3-10H,11-15H2,1-2H3
• InChIKey: KKGCKVPXUZBNOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0873706
• LogD (pH = 7.4): 3.277009
• Log P: 3.280052
• 摩尔折射率: 126.651 cm^3
• 极化性: 45.379215 Å^3
• 极化表面积: 58.81 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: 4.4
• LOG S: -3.22
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5