2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 711258
• 分子式: C22H22FN5O3
• 平均质量: 423.4401832
• 单一同位素质量: 423.17066781
• SMILES: n1c(noc1CNC(=O)CC1N(Cc2c(F)cccc2)CCNC1=O)c1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H22FN5O3/c23-17-9-5-4-8-16(17)14-28-11-10-24-22(30)18(28)12-19(29)25-13-20-26-21(27-31-20)15-6-2-1-3-7-15/h1-9,18H,10-14H2,(H,24,30)(H,25,29)
• InChIKey: VSFVAGLLRFBIDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.260072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9425527
• LogD (pH = 7.4): 2.242272
• Log P: 2.247828
• 摩尔折射率: 122.8666 cm^3
• 极化性: 42.94888 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 2.41
• LOG S: -2.45
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7