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

• ChemBase编号: 768817
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c1-26-12-7-20-19(24)17-15-25-18(21-17)14-23-10-8-22(9-11-23)13-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,20,24)
• InChIKey: CKXWBUICJIZIRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.236028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3706504
• LogD (pH = 7.4): 1.316769
• Log P: 1.7538289
• 摩尔折射率: 106.0288 cm^3
• 极化性: 40.69799 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.48
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7