2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 850365
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)(CC=C)O
• InChI: InChI=1S/C24H32N4O3/c1-3-10-24(30,11-4-2)19-25-23(29)21-18-31-22(26-21)17-28-14-12-27(13-15-28)16-20-8-6-5-7-9-20/h3-9,18,30H,1-2,10-17,19H2,(H,25,29)
• InChIKey: XBZGYKMYLLAMCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,3-oxazole-4-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-2-[(4-benzyl-1-piperazinyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.205498
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17024584
• LogD (pH = 7.4): 1.8576617
• Log P: 2.2947156
• 摩尔折射率: 122.5904 cm^3
• 极化性: 46.98013 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.96
• LOG S: -2.95
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 11