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

• ChemBase编号: 780579
• 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)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H31N5O2/c1-2-19-15-27(9-8-23-19)22(28)20-17-29-21(24-20)16-26-12-10-25(11-13-26)14-18-6-4-3-5-7-18/h3-7,17,19,23H,2,8-16H2,1H3
• InChIKey: ZVSKCFINQTWNCL-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}-3-ethylpiperazine
• IUPAC传统名: 1-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-3-ethylpiperazine
• 别名: 1-({2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl}carbonyl)-3-ethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9958434
• LogD (pH = 7.4): 0.42552787
• Log P: 1.5883049
• 摩尔折射率: 113.4978 cm^3
• 极化性: 43.958294 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -3.11
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6