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

• ChemBase编号: 534292
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: CCOc1ccc(cc1)c1oc(c(n1)CN1CCN(C(=O)C1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C25H29N3O3/c1-4-30-22-11-9-21(10-12-22)25-26-23(19(3)31-25)16-27-13-14-28(24(29)17-27)15-20-7-5-18(2)6-8-20/h5-12H,4,13-17H2,1-3H3
• InChIKey: CZKVESDLDQJLIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.73
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.79

JChem

• 摩尔折射率: 131.636 cm^3
• 极化性: 47.116127 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3462842
• LogD (pH = 7.4): 3.5430508
• Log P: 3.5462365