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

• ChemBase编号: 717134
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)c1ccccc1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C22H23N3O2/c1-16-8-6-7-11-19(16)22-23-20(17(2)27-22)14-24-12-13-25(21(26)15-24)18-9-4-3-5-10-18/h3-11H,12-15H2,1-2H3
• InChIKey: GKCDPXOGRZRWBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.531143
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1269648
• LogD (pH = 7.4): 3.278271
• Log P: 3.280585
• 摩尔折射率: 115.5892 cm^3
• 极化性: 40.913357 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.55
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4