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

• ChemBase编号: 827922
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(=O)N(Cc2ccc(cc2)C)CCN(C1C)Cc1nc(oc1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)19-21-18(13-25-19)12-22-9-10-23(20(24)16(22)4)11-17-7-5-15(3)6-8-17/h5-8,13-14,16H,9-12H2,1-4H3
• InChIKey: WGFNDMOLJMVEEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9794202
• LogD (pH = 7.4): 3.0570345
• Log P: 3.0581193
• 摩尔折射率: 98.3089 cm^3
• 极化性: 38.002373 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.71
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5