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

• ChemBase编号: 340609
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(C1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-25(20-10-6-3-7-11-20)23(28)21-18-29-22(24-21)17-27-14-12-26(13-15-27)16-19-8-4-2-5-9-19/h2,4-5,8-9,18,20H,3,6-7,10-17H2,1H3
• InChIKey: MDFGLNBXZYIYMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.5474675
• Log P: 2.9844065
• 摩尔折射率: 114.8138 cm^3
• 极化性: 44.2725 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86010027

Provided by Chembridge

• Log P: 2.74
• LOG S: -1.97
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0