{[3-(4-ethylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}(methyl)(2-phenylethyl)amine

• ChemBase编号: 741724
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1noc(c1)CN(CCc1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-3-23-11-13-24(14-12-23)20(25)19-15-18(26-21-19)16-22(2)10-9-17-7-5-4-6-8-17/h4-8,15H,3,9-14,16H2,1-2H3
• InChIKey: FXIAQSHXOFWKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-ethylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}(methyl)(2-phenylethyl)amine
• IUPAC传统名: {[3-(4-ethylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}(methyl)(2-phenylethyl)amine
• 别名: ({3-[(4-ethylpiperazin-1-yl)carbonyl]isoxazol-5-yl}methyl)methyl(2-phenylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4324216
• LogD (pH = 7.4): 1.4847226
• Log P: 2.1000936
• 摩尔折射率: 104.5863 cm^3
• 极化性: 39.40685 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.32
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7