2-benzyl 4-tert-butyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase编号: 79628
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: [nH]1c(c(c(c1C(=O)OCc1ccccc1)CCC(=O)OC)C(=O)OC(C)(C)C)C
• Canonical SMILES: COC(=O)CCc1c([nH]c(c1C(=O)OC(C)(C)C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C22H27NO6/c1-14-18(20(25)29-22(2,3)4)16(11-12-17(24)27-5)19(23-14)21(26)28-13-15-9-7-6-8-10-15/h6-10,23H,11-13H2,1-5H3
• InChIKey: AANSPGZSNZFENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl 4-tert-butyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC传统名: 2-benzyl 4-tert-butyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
• 别名: 2-benzyl 4-tert-butyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate; 2-benzyl 4-(tert-butyl) 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate

登记号

• CAS号: 53365-80-3
• MDL号: MFCD00102153
• PubChem SID: 162044391
• PubChem CID: 2775262

理论计算性质

• Acid pKa: 8.469414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1858816
• LogD (pH = 7.4): 4.1552806
• Log P: 4.1862903
• 摩尔折射率: 108.9905 cm^3
• 极化性: 41.926483 Å^3
• 极化表面积: 94.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%