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

• ChemBase编号: 629736
• 分子式: C23H24FN5O3
• 平均质量: 437.4667632
• 单一同位素质量: 437.18631787
• SMILES: n1c(noc1CCNC(=O)CC1N(Cc2ccc(F)cc2)CCNC1=O)c1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H24FN5O3/c24-18-8-6-16(7-9-18)15-29-13-12-26-23(31)19(29)14-20(30)25-11-10-21-27-22(28-32-21)17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H,25,30)(H,26,31)
• InChIKey: YWOWYJRESBULPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.092219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9140896
• LogD (pH = 7.4): 2.4259374
• Log P: 2.4386084
• 摩尔折射率: 127.566 cm^3
• 极化性: 44.784027 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 2.36
• LOG S: -2.97
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 8