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

• ChemBase编号: 560638
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCN(C(=O)C1)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C25H29N3O4/c1-16-10-17(2)12-20(11-16)28-9-8-27(15-24(28)29)14-21-18(3)32-25(26-21)19-6-7-22(30-4)23(13-19)31-5/h6-7,10-13H,8-9,14-15H2,1-5H3
• InChIKey: LJDFWGHWUXBKSQ-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-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.530575
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.323353
• LogD (pH = 7.4): 3.4763196
• Log P: 3.478664
• 摩尔折射率: 133.5568 cm^3
• 极化性: 47.70482 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: 4.79
• LOG S: -4.18
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4