N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 530023
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(noc1CN(C(=O)CC1N(C(C)C)CCNC1=O)C)c1ccccc1
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)N(Cc1onc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C19H25N5O3/c1-13(2)24-10-9-20-19(26)15(24)11-17(25)23(3)12-16-21-18(22-27-16)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,20,26)
• InChIKey: AOWGLDOIRABCMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.866087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.02001113
• LogD (pH = 7.4): 1.257352
• Log P: 1.3708818
• 摩尔折射率: 112.1017 cm^3
• 极化性: 39.20249 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -0.9
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5