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

• ChemBase编号: 715561
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(c2cc(OC)ccc2)CC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1oc(c(n1)CN1CCN(C(=O)C1)c1cccc(c1)OC)C
• InChI: InChI=1S/C24H27N3O5/c1-16-21(25-24(32-16)20-9-8-19(30-3)13-22(20)31-4)14-26-10-11-27(23(28)15-26)17-6-5-7-18(12-17)29-2/h5-9,12-13H,10-11,14-15H2,1-4H3
• InChIKey: HOFTWCOJSBFNIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 129.9376 cm^3
• 极化性: 46.703693 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 17.526134
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1871784
• LogD (pH = 7.4): 2.2926254
• Log P: 2.2941499

Provided by Chembridge

• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.71