1-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-4-propylpiperazine

• ChemBase编号: 331741
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1noc(c1)CN1CCN(CC1)CC
• InChI: InChI=1S/C18H31N5O2/c1-3-5-21-10-12-23(13-11-21)18(24)17-14-16(25-19-17)15-22-8-6-20(4-2)7-9-22/h14H,3-13,15H2,1-2H3
• InChIKey: RWUMYAMNZXIUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-4-propylpiperazine
• IUPAC传统名: 1-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-4-propylpiperazine
• 别名: 1-ethyl-4-({3-[(4-propylpiperazin-1-yl)carbonyl]isoxazol-5-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0616357
• LogD (pH = 7.4): 0.09294262
• Log P: 0.8134093
• 摩尔折射率: 100.5414 cm^3
• 极化性: 38.062668 Å^3
• 极化表面积: 56.06 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: 0
• Log P: -1.49
• LOG S: -1.79
• 极化表面积: 56.06 Å^2
• 可自由旋转的化学键: 6