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

• ChemBase编号: 577016
• 分子式: C23H29N7O2
• 平均质量: 435.52206
• 单一同位素质量: 435.2382732
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)Cn1cncn1
• InChI: InChI=1S/C23H29N7O2/c1-19(14-30-18-24-17-25-30)26-23(31)21-16-32-22(27-21)15-29-12-10-28(11-13-29)9-5-8-20-6-3-2-4-7-20/h2-8,16-19H,9-15H2,1H3,(H,26,31)/b8-5+
• InChIKey: OSUDUSJQEAZDCW-VMPITWQZSA-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-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• 别名: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.347702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.11773946
• LogD (pH = 7.4): 1.3391778
• Log P: 1.5310118
• 摩尔折射率: 135.8068 cm^3
• 极化性: 46.681915 Å^3
• 极化表面积: 92.32 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: 8
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.65
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 9