2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 771448
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: C1(CC(=O)N(Cc2nonc2C)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nonc1C)C)C1CCCC1
• InChI: InChI=1S/C16H25N5O3/c1-11-13(19-24-18-11)10-20(2)15(22)9-14-16(23)17-7-8-21(14)12-5-3-4-6-12/h12,14H,3-10H2,1-2H3,(H,17,23)
• InChIKey: DCJJUCJAAXLXGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.681181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5043051
• LogD (pH = 7.4): -0.9247226
• Log P: -0.63841456
• 摩尔折射率: 88.4332 cm^3
• 极化性: 33.712135 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.41
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5