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

• ChemBase编号: 385408
• 分子式: C24H25FN4O3
• 平均质量: 436.4787032
• 单一同位素质量: 436.1910689
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C24H25FN4O3/c1-28(16-20-13-21(27-32-20)18-7-3-2-4-8-18)23(30)14-22-24(31)26-10-11-29(22)15-17-6-5-9-19(25)12-17/h2-9,12-13,22H,10-11,14-16H2,1H3,(H,26,31)
• InChIKey: CXGCCZWQAIGIOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.212613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9293911
• LogD (pH = 7.4): 2.3797712
• Log P: 2.3899934
• 摩尔折射率: 118.4928 cm^3
• 极化性: 46.29599 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -2.44
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7