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

• ChemBase编号: 693261
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCc1nocc1
• InChI: InChI=1S/C20H23N5O3/c26-20(21-12-17-6-11-28-23-17)18-15-27-19(22-18)14-25-9-7-24(8-10-25)13-16-4-2-1-3-5-16/h1-6,11,15H,7-10,12-14H2,(H,21,26)
• InChIKey: XJGCUTAIASTPCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.989953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99249715
• LogD (pH = 7.4): 0.6949076
• Log P: 1.1319503
• 摩尔折射率: 104.4353 cm^3
• 极化性: 39.555046 Å^3
• 极化表面积: 87.64 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: 1
• Log P: 1.61
• LOG S: -1.8
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 7