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

• ChemBase编号: 623261
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ccc(C(=O)C)cc2)CC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1ccc(c(c1C)OC)c1nc(c(o1)C)CN1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H31N3O4/c1-17-24(31-4)11-10-22(25(17)32-5)26-27-23(19(3)33-26)16-28-12-14-29(15-13-28)21-8-6-20(7-9-21)18(2)30/h6-11H,12-16H2,1-5H3
• InChIKey: NVTXIDZEIAYLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethanone
• 别名: 1-[4-(4-{[2-(2,4-dimethoxy-3-methylphenyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.948585
• LogD (pH = 7.4): 3.6344101
• Log P: 3.6563036
• 摩尔折射率: 139.9582 cm^3
• 极化性: 49.621746 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.25
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5