(2S)-N-(4-butoxyphenyl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 197008
• 分子式: C25H28N2O7
• 平均质量: 468.49902
• 单一同位素质量: 468.18965125
• SMILES: C1(N2[C@H](C(=O)Nc3ccc(cc3)OCCCC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C25H28N2O7/c1-4-5-14-33-16-8-6-15(7-9-16)26-23(29)18-11-13-20(28)27(18)24-17-10-12-19(31-2)22(32-3)21(17)25(30)34-24/h6-10,12,18,24H,4-5,11,13-14H2,1-3H3,(H,26,29)/t18-,24?/m0/s1
• InChIKey: YLJPLASMLMRLTJ-VEXWJQHLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(4-butoxyphenyl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-(4-butoxyphenyl)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164252918
• PubChem CID: 16398889

理论计算性质

• Acid pKa: 13.782803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3014967
• LogD (pH = 7.4): 3.3014965
• Log P: 3.3014967
• 摩尔折射率: 123.9315 cm^3
• 极化性: 47.635075 Å^3
• 极化表面积: 103.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds