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

• ChemBase编号: 614095
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c28-22(24-14-19-7-4-8-23-13-19)20-17-29-21(25-20)16-27-11-9-26(10-12-27)15-18-5-2-1-3-6-18/h1-8,13,17H,9-12,14-16H2,(H,24,28)
• InChIKey: GSTNWDNWWTVVCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.158709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7287216
• LogD (pH = 7.4): 1.0302024
• Log P: 1.4682605
• 摩尔折射率: 111.3586 cm^3
• 极化性: 42.644943 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.22
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7