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

• ChemBase编号: 460584
• 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)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C23H27N5O2/c1-26(15-20-8-5-9-24-14-20)23(29)21-18-30-22(25-21)17-28-12-10-27(11-13-28)16-19-6-3-2-4-7-19/h2-9,14,18H,10-13,15-17H2,1H3
• InChIKey: HRBDDSMHHOEDCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.50463676
• LogD (pH = 7.4): 1.2539923
• Log P: 1.6919366
• 摩尔折射率: 116.2553 cm^3
• 极化性: 44.48592 Å^3
• 极化表面积: 65.71 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: 0
• Log P: 1.4
• LOG S: -0.59
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7