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

• ChemBase编号: 719449
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1c(onc1CC)CN(C(=O)CC1C(=O)NCCN1CC=C(C)C)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CC=C(C)C)Cc1onc(n1)CC
• InChI: InChI=1S/C18H29N5O3/c1-5-15-20-16(26-21-15)12-22(6-2)17(24)11-14-18(25)19-8-10-23(14)9-7-13(3)4/h7,14H,5-6,8-12H2,1-4H3,(H,19,25)
• InChIKey: XGLOMAOZPKWHOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.634013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26086193
• LogD (pH = 7.4): 1.0793039
• Log P: 1.1114385
• 摩尔折射率: 100.6413 cm^3
• 极化性: 37.837948 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: 0.3
• LOG S: -3.42
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 8