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

• ChemBase编号: 841203
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)c1ccccc1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1oc(c(n1)CN1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C24H27N3O4/c1-16-21(29-3)11-10-19(23(16)30-4)24-25-20(17(2)31-24)14-26-12-13-27(22(28)15-26)18-8-6-5-7-9-18/h5-11H,12-15H2,1-4H3
• InChIKey: NNZMPWIKAITHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one
• 别名: 4-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8299344
• LogD (pH = 7.4): 2.9632483
• Log P: 2.9652426
• 摩尔折射率: 128.5156 cm^3
• 极化性: 45.944847 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.52
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4