1-{[3-(2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}-4-ethylpiperazine

• ChemBase编号: 834270
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N1CC=CC1
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N1CC=CC1
• InChI: InChI=1S/C15H22N4O2/c1-2-17-7-9-18(10-8-17)12-13-11-14(16-21-13)15(20)19-5-3-4-6-19/h3-4,11H,2,5-10,12H2,1H3
• InChIKey: HTZZBODEDHYRAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}-4-ethylpiperazine
• IUPAC传统名: 1-{[3-(2,5-dihydropyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}-4-ethylpiperazine
• 别名: 1-{[3-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)isoxazol-5-yl]methyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8351662
• LogD (pH = 7.4): -0.1041538
• Log P: 0.4426501
• 摩尔折射率: 83.5683 cm^3
• 极化性: 30.776852 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -2.21
• LOG S: -0.74
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4