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

• ChemBase编号: 569915
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)N(Cc1ccncn1)C
• InChI: InChI=1S/C22H26N6O2/c1-26(14-19-7-8-23-17-24-19)22(29)20-16-30-21(25-20)15-28-11-9-27(10-12-28)13-18-5-3-2-4-6-18/h2-8,16-17H,9-15H2,1H3
• InChIKey: ITMFQKWYCPORCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0567448
• LogD (pH = 7.4): 0.6306404
• Log P: 1.0675706
• 摩尔折射率: 114.5543 cm^3
• 极化性: 43.60197 Å^3
• 极化表面积: 78.6 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: 0
• Log P: 0.45
• LOG S: 0.06
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7