2-[(4-benzylpiperazin-1-yl)methyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 669533
• 分子式: C19H24N8O2
• 平均质量: 396.44626
• 单一同位素质量: 396.20222205
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C19H24N8O2/c1-14(18-22-24-25-23-18)20-19(28)16-13-29-17(21-16)12-27-9-7-26(8-10-27)11-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3,(H,20,28)(H,22,23,24,25)
• InChIKey: PDFTXOWUQGNCAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0494523
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4282224
• LogD (pH = 7.4): -1.2324097
• Log P: -1.4087869
• 摩尔折射率: 109.597 cm^3
• 极化性: 40.500813 Å^3
• 极化表面积: 116.07 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: 8
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.53
• 极化表面积: 116.07 Å^2
• 可自由旋转的化学键: 7