2-({5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)acetamide

• ChemBase编号: 346428
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)NCC(=O)N
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NCC(=O)N
• InChI: InChI=1S/C13H21N5O3/c1-2-17-3-5-18(6-4-17)9-10-7-11(16-21-10)13(20)15-8-12(14)19/h7H,2-6,8-9H2,1H3,(H2,14,19)(H,15,20)
• InChIKey: QXLPDELRZNGFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)acetamide
• IUPAC传统名: 2-({5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)acetamide
• 别名: N-(2-amino-2-oxoethyl)-5-[(4-ethylpiperazin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.16377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7437806
• LogD (pH = 7.4): -2.0127065
• Log P: -1.465676
• 摩尔折射率: 78.2288 cm^3
• 极化性: 29.343922 Å^3
• 极化表面积: 104.7 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: 6
• 质子供体: 2
• Log P: -2.76
• LOG S: -0.31
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 6