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

• ChemBase编号: 197144
• 分子式: C21H26N2O6
• 平均质量: 402.44094
• 单一同位素质量: 402.17908656
• SMILES: C1(N2[C@H](C(=O)NC3CCCCC3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C21H26N2O6/c1-27-15-10-8-13-17(18(15)28-2)21(26)29-20(13)23-14(9-11-16(23)24)19(25)22-12-6-4-3-5-7-12/h8,10,12,14,20H,3-7,9,11H2,1-2H3,(H,22,25)/t14-,20?/m0/s1
• InChIKey: LJOYDAQVTHNESX-PVCZSOGJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253054
• PubChem CID: 16398919

理论计算性质

• Acid pKa: 14.511313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.916971
• LogD (pH = 7.4): 1.916971
• Log P: 1.916971
• 摩尔折射率: 103.0505 cm^3
• 极化性: 40.353786 Å^3
• 极化表面积: 94.17 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