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

• ChemBase编号: 419539
• 分子式: C19H23N7O3
• 平均质量: 397.43102
• 单一同位素质量: 397.18623763
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H23N7O3/c27-18(20-10-16-22-19(28)24-23-16)15-13-29-17(21-15)12-26-8-6-25(7-9-26)11-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,20,27)(H2,22,23,24,28)
• InChIKey: QNPYHKLLKCQWET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.481079
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0199187
• LogD (pH = 7.4): -0.3689708
• Log P: -0.18146436
• 摩尔折射率: 105.5094 cm^3
• 极化性: 40.046005 Å^3
• 极化表面积: 115.1 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: 7
• 质子供体: 3
• Log P: -1.99
• LOG S: -1.71
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 7