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

• ChemBase编号: 497351
• 分子式: C16H19ClFN3O3
• 平均质量: 355.7917632
• 单一同位素质量: 355.10989738
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N1OCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCO1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C16H19ClFN3O3/c17-12-3-2-11(8-13(12)18)10-20-6-4-19-16(23)14(20)9-15(22)21-5-1-7-24-21/h2-3,8,14H,1,4-7,9-10H2,(H,19,23)
• InChIKey: UBDIAYAPPHGJGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.65967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8850916
• LogD (pH = 7.4): 0.9899557
• Log P: 0.9914806
• 摩尔折射率: 86.8479 cm^3
• 极化性: 33.61837 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -1.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4