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

• ChemBase编号: 378052
• 分子式: C23H24ClN3O2
• 平均质量: 409.90856
• 单一同位素质量: 409.1557047
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClN3O2/c1-16-5-3-6-18(11-16)13-27-10-9-26(15-22(27)28)14-21-17(2)29-23(25-21)19-7-4-8-20(24)12-19/h3-8,11-12H,9-10,13-15H2,1-2H3
• InChIKey: KZGUCLODIZSLAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7571604
• LogD (pH = 7.4): 3.9480762
• Log P: 3.9511445
• 摩尔折射率: 125.229 cm^3
• 极化性: 44.620216 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.07
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5