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

• ChemBase编号: 597507
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4O2/c1-3-21(2)19(24)17-15-25-18(20-17)14-23-11-9-22(10-12-23)13-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3
• InChIKey: QXHFGVZLSGNNIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-ethyl-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): -0.58238536
• LogD (pH = 7.4): 1.1049894
• Log P: 1.5419438
• 摩尔折射率: 98.5482 cm^3
• 极化性: 37.63544 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.78
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6