N-ethyl-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}acetamide

• ChemBase编号: 754831
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1c(coc1C)CN1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1coc(n1)C
• InChI: InChI=1S/C13H22N4O2/c1-3-14-13(18)9-17-6-4-16(5-7-17)8-12-10-19-11(2)15-12/h10H,3-9H2,1-2H3,(H,14,18)
• InChIKey: YRFWNQJMGKJSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.933824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8526514
• LogD (pH = 7.4): -0.8884453
• Log P: -0.8402851
• 摩尔折射率: 72.8308 cm^3
• 极化性: 28.19466 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -1.71
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5