methyl 2,5-dimethyl-4-(piperazine-1-sulfonyl)furan-3-carboxylate

• ChemBase编号: 257507
• 分子式: C12H18N2O5S
• 平均质量: 302.34672
• 单一同位素质量: 302.09364269
• SMILES: c1(S(=O)(=O)N2CCNCC2)c(c(oc1C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)oc(c1S(=O)(=O)N1CCNCC1)C
• InChI: InChI=1S/C12H18N2O5S/c1-8-10(12(15)18-3)11(9(2)19-8)20(16,17)14-6-4-13-5-7-14/h13H,4-7H2,1-3H3
• InChIKey: AUGGYXRPGPQYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,5-dimethyl-4-(piperazine-1-sulfonyl)furan-3-carboxylate
• IUPAC传统名: methyl 2,5-dimethyl-4-(piperazine-1-sulfonyl)furan-3-carboxylate
• 别名: methyl 2,5-dimethyl-4-(piperazin-1-ylsulfonyl)-3-furoate

登记号

• MDL号: MFCD11505465
• PubChem SID: 164313417
• PubChem CID: 39870121

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6280981
• LogD (pH = 7.4): -0.16504487
• Log P: 0.03354549
• 摩尔折射率: 73.6028 cm^3
• 极化性: 28.744894 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.412

产品相关信息

• 纯度: 95%