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

• ChemBase编号: 627040
• 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(c2cc(OC)ccc2)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C24H27N3O4/c1-4-30-22-11-6-5-10-20(22)24-25-21(17(2)31-24)15-26-12-13-27(23(28)16-26)18-8-7-9-19(14-18)29-3/h5-11,14H,4,12-13,15-16H2,1-3H3
• InChIKey: IAYNGKWDOHMAQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.05
• LOG S: -3.4
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): 2.698128
• LogD (pH = 7.4): 2.8070478
• Log P: 2.8086293
• 摩尔折射率: 128.223 cm^3
• 极化性: 46.021595 Å^3
• 极化表面积: 68.04 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: 5
• 质子供体: 0