3-(4-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)propanamide

• ChemBase编号: 318770
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(nc(on1)CN1CCN(CCC(=O)N)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H27N5O2/c24-20(29)11-12-27-13-15-28(16-14-27)17-21-25-23(26-30-21)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,22H,11-17H2,(H2,24,29)
• InChIKey: XVRIUKSNURKLFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)propanamide
• 别名: 3-(4-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.830181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38788548
• LogD (pH = 7.4): 2.1212711
• Log P: 2.6543183
• 摩尔折射率: 117.2159 cm^3
• 极化性: 44.638744 Å^3
• 极化表面积: 88.49 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: 2.23
• LOG S: -1.47
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8