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

• ChemBase编号: 564241
• 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)CN1CCN(c2ccc(C(=O)C)cc2)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H31N3O3/c1-17-18(2)25(31-5)11-10-23(17)26-27-24(20(4)32-26)16-28-12-14-29(15-13-28)22-8-6-21(7-9-22)19(3)30/h6-11H,12-16H2,1-5H3
• InChIKey: MDQSYJUJDXWLGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5677578
• LogD (pH = 7.4): 4.3021383
• Log P: 4.3273964
• 摩尔折射率: 138.5362 cm^3
• 极化性: 48.866688 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: 3.73
• LOG S: -4.7
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5