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

• ChemBase编号: 697284
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C23H27N5O2/c29-23(25-11-9-20-8-4-5-10-24-20)21-18-30-22(26-21)17-28-14-12-27(13-15-28)16-19-6-2-1-3-7-19/h1-8,10,18H,9,11-17H2,(H,25,29)
• InChIKey: DYGURCZQSKEDMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2417145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38173297
• LogD (pH = 7.4): 1.3490992
• Log P: 1.7867451
• 摩尔折射率: 115.5358 cm^3
• 极化性: 44.48849 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.96
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 8