N-ethyl-N-methyl-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 728686
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-3-23(2)21(26)19-17-27-20(22-19)16-25-14-12-24(13-15-25)11-7-10-18-8-5-4-6-9-18/h4-10,17H,3,11-16H2,1-2H3/b10-7+
• InChIKey: HEABGAWVKIXNTR-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-N-methyl-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50349414
• LogD (pH = 7.4): 1.9600875
• Log P: 2.1518595
• 摩尔折射率: 108.8668 cm^3
• 极化性: 41.152737 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: 0.43
• LOG S: -2.25
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7