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

• ChemBase编号: 467050
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)NCC1(O)CCCCC1
• InChI: InChI=1S/C25H34N4O3/c30-24(26-20-25(31)11-5-2-6-12-25)22-19-32-23(27-22)18-29-16-14-28(15-17-29)13-7-10-21-8-3-1-4-9-21/h1,3-4,7-10,19,31H,2,5-6,11-18,20H2,(H,26,30)/b10-7+
• InChIKey: HTTBXEYMNXXDOP-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-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: 12.206772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95578206
• LogD (pH = 7.4): 2.4124737
• Log P: 2.6043127
• 摩尔折射率: 126.4176 cm^3
• 极化性: 48.41096 Å^3
• 极化表面积: 81.84 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: 2
• Log P: 3.65
• LOG S: -3.91
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 8