N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 501381
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)CC1C(=O)NCCN1Cc1cccnc1)C
• InChI: InChI=1S/C18H24N6O3/c1-3-15-21-22-16(27-15)12-23(2)17(25)9-14-18(26)20-7-8-24(14)11-13-5-4-6-19-10-13/h4-6,10,14H,3,7-9,11-12H2,1-2H3,(H,20,26)
• InChIKey: AFUQRHMPNNZCTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.240762
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9107288
• LogD (pH = 7.4): -1.4214408
• Log P: -1.4097964
• 摩尔折射率: 99.356 cm^3
• 极化性: 37.58948 Å^3
• 极化表面积: 104.46 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: -2.02
• LOG S: -0.2
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 7