N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 575673
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nnc(o1)C)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H27N5O4/c1-17-26-27-22(32-17)16-28(2)23(30)14-21-24(31)25-11-12-29(21)15-18-7-6-10-20(13-18)33-19-8-4-3-5-9-19/h3-10,13,21H,11-12,14-16H2,1-2H3,(H,25,31)
• InChIKey: WGRJQBQFDJDUEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.220145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.004120395
• LogD (pH = 7.4): 0.59101534
• Log P: 0.60762745
• 摩尔折射率: 123.1268 cm^3
• 极化性: 46.930405 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.33
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 8