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

• ChemBase编号: 423154
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C24H27N5O2/c30-24(26-17-21-8-10-25-11-9-21)22-19-31-23(27-22)18-29-15-13-28(14-16-29)12-4-7-20-5-2-1-3-6-20/h1-11,19H,12-18H2,(H,26,30)/b7-4+
• InChIKey: IXNWHDWRPSUJTI-QPJJXVBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31997925
• LogD (pH = 7.4): 1.8847224
• Log P: 2.0781763
• 摩尔折射率: 121.6772 cm^3
• 极化性: 46.16242 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.17
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 8