2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 686444
• 分子式: C18H21FN4O4
• 平均质量: 376.3821432
• 单一同位素质量: 376.15468339
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nocc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1nocc1
• InChI: InChI=1S/C18H21FN4O4/c1-26-14-3-2-12(15(19)8-14)11-23-6-5-20-18(25)16(23)9-17(24)21-10-13-4-7-27-22-13/h2-4,7-8,16H,5-6,9-11H2,1H3,(H,20,25)(H,21,24)
• InChIKey: STSSVBLONQHDJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.49998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.053933304
• LogD (pH = 7.4): 0.13401636
• Log P: 0.13704126
• 摩尔折射率: 94.8954 cm^3
• 极化性: 36.158794 Å^3
• 极化表面积: 96.7 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: 1.0
• LOG S: -0.84
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6