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

• ChemBase编号: 773522
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(noc1C1CCC1)CN(C(=O)CC1N(CC(C)C)CCNC1=O)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CC(C)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H31N5O3/c1-4-23(12-16-21-19(27-22-16)14-6-5-7-14)17(25)10-15-18(26)20-8-9-24(15)11-13(2)3/h13-15H,4-12H2,1-3H3,(H,20,26)
• InChIKey: NHACELUBUCAPGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.601637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19401212
• LogD (pH = 7.4): 1.2768617
• Log P: 1.4763777
• 摩尔折射率: 102.6406 cm^3
• 极化性: 39.200703 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.42
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 8