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

• ChemBase编号: 475137
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CNC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H31N5O2/c1-25-9-5-8-19(25)14-23-22(28)20-17-29-21(24-20)16-27-12-10-26(11-13-27)15-18-6-3-2-4-7-18/h2-4,6-7,17,19H,5,8-16H2,1H3,(H,23,28)
• InChIKey: IVNRIWRLPDXWRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.22643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1391017
• LogD (pH = 7.4): 0.31163442
• Log P: 1.4456688
• 摩尔折射率: 114.1332 cm^3
• 极化性: 43.95844 Å^3
• 极化表面积: 64.85 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: -0.13
• LOG S: -3.3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 7