2-[(4-benzylpiperazin-1-yl)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 843982
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C22H28N6O2/c1-17-12-19(25-24-17)14-26(2)22(29)20-16-30-21(23-20)15-28-10-8-27(9-11-28)13-18-6-4-3-5-7-18/h3-7,12,16H,8-11,13-15H2,1-2H3,(H,24,25)
• InChIKey: FDPVPEDHDHWQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6296294
• LogD (pH = 7.4): 1.0578943
• Log P: 1.4948262
• 摩尔折射率: 116.7271 cm^3
• 极化性: 43.96297 Å^3
• 极化表面积: 81.5 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.08
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 7