4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 773096
• 分子式: C17H22FN3O4
• 平均质量: 351.3726832
• 单一同位素质量: 351.15943442
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N1OCCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N1CCCO1
• InChI: InChI=1S/C17H22FN3O4/c1-24-13-4-3-12(14(18)9-13)11-20-7-5-19-17(23)15(20)10-16(22)21-6-2-8-25-21/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,19,23)
• InChIKey: NYSQSSBAXMZGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2-fluoro-4-methoxybenzyl)-3-[2-(2-isoxazolidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.113014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.042849313
• LogD (pH = 7.4): 0.22682741
• Log P: 0.22976464
• 摩尔折射率: 88.5063 cm^3
• 极化性: 34.2078 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -0.72
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4