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

• ChemBase编号: 320382
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: n1c(noc1C)CN(C(=O)CC1N(Cc2oc(cc2)C)CCNC1=O)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)Cc1noc(n1)C
• InChI: InChI=1S/C18H25N5O4/c1-4-22(11-16-20-13(3)27-21-16)17(24)9-15-18(25)19-7-8-23(15)10-14-6-5-12(2)26-14/h5-6,15H,4,7-11H2,1-3H3,(H,19,25)
• InChIKey: ZKFLLTFSYVUXKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.223749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5151032
• LogD (pH = 7.4): 0.040378343
• Log P: 0.055009626
• 摩尔折射率: 99.0494 cm^3
• 极化性: 37.1589 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: -0.91
• LOG S: -2.47
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 7