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

• ChemBase编号: 333400
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ccc(C(=O)C)cc2)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CCN(CC1)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C25H29N3O3/c1-4-30-24-8-6-5-7-22(24)25-26-23(19(3)31-25)17-27-13-15-28(16-14-27)21-11-9-20(10-12-21)18(2)29/h5-12H,4,13-17H2,1-3H3
• InChIKey: VKLCYIQQGCYZCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethanone
• 别名: 1-[4-(4-{[2-(2-ethoxyphenyl)-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): 2.9523618
• LogD (pH = 7.4): 3.635634
• Log P: 3.6573615
• 摩尔折射率: 133.2024 cm^3
• 极化性: 47.185547 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.37
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5