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

• ChemBase编号: 198367
• 分子式: C22H21ClN2O6
• 平均质量: 444.86494
• 单一同位素质量: 444.10881408
• SMILES: C1(N2[C@H](C(=O)Nc3cc(c(cc3)C)Cl)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C22H21ClN2O6/c1-11-4-5-12(10-14(11)23)24-20(27)15-7-9-17(26)25(15)21-13-6-8-16(29-2)19(30-3)18(13)22(28)31-21/h4-6,8,10,15,21H,7,9H2,1-3H3,(H,24,27)/t15-,21?/m0/s1
• InChIKey: NLXFNUFEIJUIKT-ZDGMYTEDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254277
• PubChem CID: 16399162

理论计算性质

• Acid pKa: 13.358477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.252735
• LogD (pH = 7.4): 3.2527347
• Log P: 3.252735
• 摩尔折射率: 113.4407 cm^3
• 极化性: 43.274082 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: Rare Derivatives of Natural Compounds