methyl 4-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 196639
• 分子式: C26H33N3O7
• 平均质量: 499.55612
• 单一同位素质量: 499.23185041
• SMILES: C1(=C(C(=O)N(C1c1c(ccc(c1)OC)OC)CCCN(C)C)O)C(=O)c1c(c([nH]c1C)C(=O)OC)C
• Canonical SMILES: COc1ccc(c(c1)C1N(CCCN(C)C)C(=O)C(=C1C(=O)c1c(C)[nH]c(c1C)C(=O)OC)O)OC
• InChI: InChI=1S/C26H33N3O7/c1-14-19(15(2)27-21(14)26(33)36-7)23(30)20-22(17-13-16(34-5)9-10-18(17)35-6)29(25(32)24(20)31)12-8-11-28(3)4/h9-10,13,22,27,31H,8,11-12H2,1-7H3
• InChIKey: WWRADKIBTLWNIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 4-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

登记号

• PubChem SID: 164252549
• PubChem CID: 5805794

理论计算性质

• Acid pKa: 6.821263
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.208295
• LogD (pH = 7.4): -0.11923918
• Log P: -0.115819626
• 摩尔折射率: 136.8238 cm^3
• 极化性: 51.527622 Å^3
• 极化表面积: 121.4 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

• 分类: Derivatives & analogs of Natural Compounds