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

• ChemBase编号: 325084
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)CC
• InChI: InChI=1S/C20H28N4O2/c1-3-24(4-2)20(25)18-16-26-19(21-18)15-23-12-10-22(11-13-23)14-17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3
• InChIKey: CSZKJDOGMMCYIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22555695
• LogD (pH = 7.4): 1.4618111
• Log P: 1.8987517
• 摩尔折射率: 103.2968 cm^3
• 极化性: 39.476353 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.34
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7