2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 391076
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C24H32N4O2/c29-24(25-12-11-20-7-3-1-4-8-20)22-19-30-23(26-22)18-28-15-13-27(14-16-28)17-21-9-5-2-6-10-21/h2,5-7,9-10,19H,1,3-4,8,11-18H2,(H,25,29)
• InChIKey: DZDLSWDSFBPYGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-[2-(1-cyclohexen-1-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.242609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9122969
• LogD (pH = 7.4): 2.5997171
• Log P: 3.0367785
• 摩尔折射率: 120.1759 cm^3
• 极化性: 45.873913 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -3.7
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8