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

• ChemBase编号: 455091
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N1OCCC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)N1CCCO1
• InChI: InChI=1S/C18H25N3O5/c1-24-14-5-4-13(16(10-14)25-2)12-20-8-6-19-18(23)15(20)11-17(22)21-7-3-9-26-21/h4-5,10,15H,3,6-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: FYNSKIRUJHIWKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.686975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41039887
• LogD (pH = 7.4): -0.07705442
• Log P: -0.070608556
• 摩尔折射率: 94.7531 cm^3
• 极化性: 37.014633 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: 0.03
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4