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

• ChemBase编号: 856758
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C23H28N6O2/c1-27(16-21-24-9-10-25-21)23(30)20-18-31-22(26-20)17-29-14-12-28(13-15-29)11-5-8-19-6-3-2-4-7-19/h2-10,18H,11-17H2,1H3,(H,24,25)/b8-5+
• InChIKey: LRUBSDXPNPEXOS-VMPITWQZSA-N

名称和登记号

名称

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

• Acid pKa: 12.60708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8043171
• LogD (pH = 7.4): 1.2577621
• Log P: 1.4742211
• 摩尔折射率: 121.0126 cm^3
• 极化性: 45.720387 Å^3
• 极化表面积: 81.5 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: -0.55
• LOG S: -3.1
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 8