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

• ChemBase编号: 347704
• 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(Cc2cc(ccc2)C)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCN(C(=O)C1)Cc1cccc(c1)C
• InChI: InChI=1S/C25H29N3O3/c1-4-30-23-11-6-5-10-21(23)25-26-22(19(3)31-25)16-27-12-13-28(24(29)17-27)15-20-9-7-8-18(2)14-20/h5-11,14H,4,12-13,15-17H2,1-3H3
• InChIKey: QMYDQBPSOPADGB-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-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• 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): 3.3642309
• LogD (pH = 7.4): 3.543399
• Log P: 3.5462365
• 摩尔折射率: 131.636 cm^3
• 极化性: 47.123203 Å^3

Provided by Chembridge

• 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: 4.23
• LOG S: -3.55