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

• ChemBase编号: 756842
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-17(2)13-23(3)21(26)19-16-27-20(22-19)15-25-11-9-24(10-12-25)14-18-7-5-4-6-8-18/h4-8,16-17H,9-15H2,1-3H3
• InChIKey: KRHFZESMQBGZKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-methyl-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-methyl-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-isobutyl-N-methyl-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): 0.30511233
• LogD (pH = 7.4): 1.9924864
• Log P: 2.429439
• 摩尔折射率: 107.5438 cm^3
• 极化性: 41.317787 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: 0.61
• LOG S: -2.42
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7