5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 466750
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-3-23-11-13-24(14-12-23)16-18-15-19(21-26-18)20(25)22(2)10-9-17-7-5-4-6-8-17/h4-8,15H,3,9-14,16H2,1-2H3
• InChIKey: GPSXQMBPZXOVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17781448
• LogD (pH = 7.4): 1.5532196
• Log P: 2.1000936
• 摩尔折射率: 104.5863 cm^3
• 极化性: 39.482986 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: -0.28
• LOG S: -2.87
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7