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

• ChemBase编号: 630407
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1nc(oc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H29N3O5/c1-17-21(26-25(33-17)19-8-9-22(31-3)23(13-19)32-4)15-27-10-11-28(24(29)16-27)14-18-6-5-7-20(12-18)30-2/h5-9,12-13H,10-11,14-16H2,1-4H3
• InChIKey: LRWNMXWGNVRSIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1816986
• LogD (pH = 7.4): 2.357885
• Log P: 2.3606646
• 摩尔折射率: 134.7726 cm^3
• 极化性: 48.54995 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.4
• LOG S: -2.08
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 5