(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 196598
• 分子式: C23H22N2O8
• 平均质量: 454.42938
• 单一同位素质量: 454.13761567
• SMILES: C1(N2[C@H](C(=O)Nc3cc4c(OCCO4)cc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H22N2O8/c1-29-16-7-4-13-19(20(16)30-2)23(28)33-22(13)25-14(5-8-18(25)26)21(27)24-12-3-6-15-17(11-12)32-10-9-31-15/h3-4,6-7,11,14,22H,5,8-10H2,1-2H3,(H,24,27)/t14-,22?/m0/s1
• InChIKey: CDQBUKSGKHNFNH-XLEXHMCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164252508
• PubChem CID: 16398816

理论计算性质

• Acid pKa: 13.409976
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6484015
• LogD (pH = 7.4): 1.648401
• Log P: 1.6484015
• 摩尔折射率: 114.5521 cm^3
• 极化性: 43.979824 Å^3
• 极化表面积: 112.63 Å^2
• 可自由旋转的化学键: 5
• 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