2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 497318
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(Cc1nocc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nocc1)C)CC1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-21(13-15-7-10-25-20-15)17(23)11-16-18(24)19-8-9-22(16)12-14-5-3-2-4-6-14/h7,10,14,16H,2-6,8-9,11-13H2,1H3,(H,19,24)
• InChIKey: YKHLJYOPFGGASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.81302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3788472
• LogD (pH = 7.4): 0.31497476
• Log P: 0.7654968
• 摩尔折射率: 94.2449 cm^3
• 极化性: 36.454224 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -0.53
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6