4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 609178
• 分子式: C16H19ClFN3O3
• 平均质量: 355.7917632
• 单一同位素质量: 355.10989738
• SMILES: N1(C(CC(=O)N2OCCC2)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(N1CCCO1)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H19ClFN3O3/c17-12-3-1-4-13(18)11(12)10-20-7-5-19-16(23)14(20)9-15(22)21-6-2-8-24-21/h1,3-4,14H,2,5-10H2,(H,19,23)
• InChIKey: AFNOQLGMDGHCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2-chloro-6-fluorobenzyl)-3-[2-(2-isoxazolidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.662024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9156647
• LogD (pH = 7.4): 0.9904316
• Log P: 0.9914806
• 摩尔折射率: 86.8479 cm^3
• 极化性: 33.600388 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: -0.69
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4