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

• ChemBase编号: 521933
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(onc1CC(C)C)CN(C(=O)CC1N(C2CCCC2)CCNC1=O)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)CC1C(=O)NCCN1C1CCCC1)C)C
• InChI: InChI=1S/C19H31N5O3/c1-13(2)10-16-21-17(27-22-16)12-23(3)18(25)11-15-19(26)20-8-9-24(15)14-6-4-5-7-14/h13-15H,4-12H2,1-3H3,(H,20,26)
• InChIKey: MWIJSRDNKRFKEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.507704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41864923
• LogD (pH = 7.4): 1.1486013
• Log P: 1.4206657
• 摩尔折射率: 102.3373 cm^3
• 极化性: 39.200592 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.44
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7