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

• ChemBase编号: 675595
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: n1c(noc1C)CN(C(=O)CC1N(Cc2cocc2)CCNC1=O)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cocc1)Cc1noc(n1)C
• InChI: InChI=1S/C17H23N5O4/c1-3-21(10-15-19-12(2)26-20-15)16(23)8-14-17(24)18-5-6-22(14)9-13-4-7-25-11-13/h4,7,11,14H,3,5-6,8-10H2,1-2H3,(H,18,24)
• InChIKey: DDNBMPUCXQQCHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.11887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42657998
• LogD (pH = 7.4): 0.013025455
• Log P: 0.02285715
• 摩尔折射率: 94.0222 cm^3
• 极化性: 35.403397 Å^3
• 极化表面积: 104.71 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: 7
• 质子供体: 1
• Log P: -1.37
• LOG S: -1.98
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 7