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

• ChemBase编号: 571582
• 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)NCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N6O2/c1-26-14-19(13-24-26)7-8-23-22(29)20-17-30-21(25-20)16-28-11-9-27(10-12-28)15-18-5-3-2-4-6-18/h2-6,13-14,17H,7-12,15-16H2,1H3,(H,23,29)
• InChIKey: DFWKONSTJYQXFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.242434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7221294
• LogD (pH = 7.4): 0.9653916
• Log P: 1.4024541
• 摩尔折射率: 127.1739 cm^3
• 极化性: 43.96221 Å^3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.99
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 8