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

• ChemBase编号: 485993
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(Cc2cc(ccc2)C)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1CCN(C(=O)C1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C26H31N3O3/c1-17-7-6-8-21(13-17)14-29-12-11-28(16-25(29)30)15-23-20(4)32-26(27-23)22-9-10-24(31-5)19(3)18(22)2/h6-10,13H,11-12,14-16H2,1-5H3
• InChIKey: LHQAITURLZIMME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.009852
• LogD (pH = 7.4): 4.2129564
• Log P: 4.2162714
• 摩尔折射率: 136.9698 cm^3
• 极化性: 48.804344 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.92
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5