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

• ChemBase编号: 398373
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(c2cc(OC)ccc2)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C25H29N3O4/c1-16-17(2)23(31-5)10-9-21(16)25-26-22(18(3)32-25)14-27-11-12-28(24(29)15-27)19-7-6-8-20(13-19)30-4/h6-10,13H,11-12,14-15H2,1-5H3
• InChIKey: GOTZLWMYVLLVQX-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-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.526134
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3524914
• LogD (pH = 7.4): 3.4768245
• Log P: 3.478664
• 摩尔折射率: 133.5568 cm^3
• 极化性: 47.702534 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: 4.73
• LOG S: -3.77
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4