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

• ChemBase编号: 458376
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)NCCc1cscn1
• InChI: InChI=1S/C23H27N5O2S/c29-23(24-9-8-20-17-31-18-25-20)21-16-30-22(26-21)15-28-13-11-27(12-14-28)10-4-7-19-5-2-1-3-6-19/h1-7,16-18H,8-15H2,(H,24,29)/b7-4+
• InChIKey: KHHRRXMENJIBMX-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-[2-(1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6242922
• LogD (pH = 7.4): 2.0812786
• Log P: 2.273126
• 摩尔折射率: 123.2197 cm^3
• 极化性: 46.686153 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.7
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 9