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

• ChemBase编号: 626405
• 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)CN1CC(=O)N(Cc2ccc(cc2)C)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H29N3O3/c1-4-30-23-8-6-5-7-21(23)25-26-22(19(3)31-25)16-27-13-14-28(24(29)17-27)15-20-11-9-18(2)10-12-20/h5-12H,4,13-17H2,1-3H3
• InChIKey: NYLIZBZTOBFWMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.364476
• LogD (pH = 7.4): 3.5434039
• Log P: 3.5462365
• 摩尔折射率: 131.636 cm^3
• 极化性: 47.123165 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: 4.23
• LOG S: -3.54
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5