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

• ChemBase编号: 738981
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-2-8-20-19(24)17-15-25-18(21-17)14-23-11-9-22(10-12-23)13-16-6-4-3-5-7-16/h2-7,15H,1,8-14H2,(H,20,24)
• InChIKey: NWSLZBRPJZMCQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.248627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4317482
• LogD (pH = 7.4): 1.2556642
• Log P: 1.6927097
• 摩尔折射率: 98.0656 cm^3
• 极化性: 37.39355 Å^3
• 极化表面积: 61.61 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: 1
• Log P: 0.46
• LOG S: -2.08
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7