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

• ChemBase编号: 760630
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(C/C=C/c1ccccc1)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(C/C=C/c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-3-24-12-14-25(15-13-24)17-19-16-20(22-27-19)21(26)23(2)11-7-10-18-8-5-4-6-9-18/h4-10,16H,3,11-15,17H2,1-2H3/b10-7+
• InChIKey: NGWUORDICCUAPV-JXMROGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14347093
• LogD (pH = 7.4): 1.8744977
• Log P: 2.421348
• 摩尔折射率: 110.1499 cm^3
• 极化性: 41.15737 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: -0.09
• LOG S: -3.12
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7