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

• ChemBase编号: 617115
• 分子式: C19H33N5O3
• 平均质量: 379.49702
• 单一同位素质量: 379.25833994
• SMILES: C(C(=O)N(Cc1nnc(o1)CC)C(C)C)C1N(CC(C)(C)C)CCNC1=O
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)CC1N(CCNC1=O)CC(C)(C)C)C(C)C
• InChI: InChI=1S/C19H33N5O3/c1-7-15-21-22-16(27-15)11-24(13(2)3)17(25)10-14-18(26)20-8-9-23(14)12-19(4,5)6/h13-14H,7-12H2,1-6H3,(H,20,26)
• InChIKey: IHNBAOFYCKAGCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9777789
• LogD (pH = 7.4): 0.34842262
• Log P: 0.47909
• 摩尔折射率: 104.21 cm^3
• 极化性: 39.918484 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: 0.47
• LOG S: -2.37
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 8