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

• ChemBase编号: 677148
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(noc1C)CN(C(=O)CC1N(CC2CCCCC2)CCNC1=O)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H31N5O3/c1-3-23(13-17-21-14(2)27-22-17)18(25)11-16-19(26)20-9-10-24(16)12-15-7-5-4-6-8-15/h15-16H,3-13H2,1-2H3,(H,20,26)
• InChIKey: NKZQWYIKDOSJKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.703691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9008173
• LogD (pH = 7.4): 0.75530636
• Log P: 1.1312246
• 摩尔折射率: 102.6412 cm^3
• 极化性: 39.201283 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.32
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7