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

• ChemBase编号: 348212
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C24H29N5O2/c1-19(14-21-8-5-9-25-15-21)26-24(30)22-18-31-23(27-22)17-29-12-10-28(11-13-29)16-20-6-3-2-4-7-20/h2-9,15,18-19H,10-14,16-17H2,1H3,(H,26,30)
• InChIKey: BHOOAAIQBBOAHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.364438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.041512586
• LogD (pH = 7.4): 1.7351503
• Log P: 2.1734967
• 摩尔折射率: 120.5324 cm^3
• 极化性: 46.329494 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: 2.57
• LOG S: -2.51
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 8