1-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 560454
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)CC
• InChI: InChI=1S/C24H35N5O2/c1-3-28(4-2)21-10-11-29(17-21)24(30)22-19-31-23(25-22)18-27-14-12-26(13-15-27)16-20-8-6-5-7-9-20/h5-9,19,21H,3-4,10-18H2,1-2H3
• InChIKey: NUQUDRQCOYTOHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• 别名: 1-({2-[(4-benzyl-1-piperazinyl)methyl]-1,3-oxazol-4-yl}carbonyl)-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.603343
• LogD (pH = 7.4): -0.52668613
• Log P: 1.8655982
• 摩尔折射率: 123.8825 cm^3
• 极化性: 47.641308 Å^3
• 极化表面积: 56.06 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: 0
• Log P: 2.29
• LOG S: -0.23
• 极化表面积: 56.06 Å^2
• 可自由旋转的化学键: 5