methyl 5-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}furan-2-carboxylate

• ChemBase编号: 528589
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C1(=O)N(CCN(C1C)Cc1oc(C(=O)OC)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C19H22N2O5/c1-13-18(22)21(14-4-6-15(24-2)7-5-14)11-10-20(13)12-16-8-9-17(26-16)19(23)25-3/h4-9,13H,10-12H2,1-3H3
• InChIKey: FATILAYJCZUDNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}furan-2-carboxylate
• IUPAC传统名: methyl 5-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}furan-2-carboxylate
• 别名: methyl 5-{[4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinyl]methyl}-2-furoate

理论计算性质

JChem

• Acid pKa: 18.564644
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7039226
• LogD (pH = 7.4): 1.9108921
• Log P: 1.9142866
• 摩尔折射率: 95.3603 cm^3
• 极化性: 36.810318 Å^3
• 极化表面积: 72.22 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: 0
• Log P: 1.7
• LOG S: -3.27
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6