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

• ChemBase编号: 503008
• 分子式: C19H24FN5O3
• 平均质量: 389.4239632
• 单一同位素质量: 389.18631787
• SMILES: n1c(noc1C)CN(C(=O)CC1N(Cc2ccc(F)cc2)CCNC1=O)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F)Cc1noc(n1)C
• InChI: InChI=1S/C19H24FN5O3/c1-3-24(12-17-22-13(2)28-23-17)18(26)10-16-19(27)21-8-9-25(16)11-14-4-6-15(20)7-5-14/h4-7,16H,3,8-12H2,1-2H3,(H,21,27)
• InChIKey: UNFZLHFWONFPDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5678699
• LogD (pH = 7.4): 0.9809447
• Log P: 0.9898593
• 摩尔折射率: 101.7252 cm^3
• 极化性: 38.186844 Å^3
• 极化表面积: 91.57 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: 1
• Log P: -0.48
• LOG S: -2.94
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7