N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 492448
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: n1c(noc1CN(C(=O)CC1N(Cc2ccc(cc2)C)CCNC1=O)C)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1onc(n1)c1ccccc1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H27N5O3/c1-17-8-10-18(11-9-17)15-29-13-12-25-24(31)20(29)14-22(30)28(2)16-21-26-23(27-32-21)19-6-4-3-5-7-19/h3-11,20H,12-16H2,1-2H3,(H,25,31)
• InChIKey: FRMAEDXDYHTPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 摩尔折射率: 132.5881 cm^3
• 极化性: 46.859974 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.937011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8642623
• LogD (pH = 7.4): 2.7926261
• Log P: 2.836251

Provided by Chembridge

• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.05