N-methyl-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-N-(1H-pyrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 393460
• 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(Cc1[nH]ncc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)Cc1ccn[nH]1
• InChI: InChI=1S/C23H28N6O2/c1-27(16-20-9-10-24-26-20)23(30)21-18-31-22(25-21)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,24,26)/b8-5+
• InChIKey: HEHOUOPIBOWBAE-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-N-(1H-pyrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-N-(2H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-N-(1H-pyrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.973776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.095242396
• LogD (pH = 7.4): 1.5519509
• Log P: 1.7437098
• 摩尔折射率: 122.2957 cm^3
• 极化性: 45.713264 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: 1.53
• LOG S: -2.31
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 8