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

• ChemBase编号: 198116
• 分子式: C21H18Br2N2O6
• 平均质量: 554.18542
• 单一同位素质量: 551.95316031
• SMILES: C1(N2[C@H](C(=O)Nc3c(cc(cc3)Br)Br)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc(cc1Br)Br
• InChI: InChI=1S/C21H18Br2N2O6/c1-29-15-7-4-11-17(18(15)30-2)21(28)31-20(11)25-14(6-8-16(25)26)19(27)24-13-5-3-10(22)9-12(13)23/h3-5,7,9,14,20H,6,8H2,1-2H3,(H,24,27)/t14-,20?/m0/s1
• InChIKey: KZYFUJMEFURVHK-PVCZSOGJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254026
• PubChem CID: 16399102

理论计算性质

• Acid pKa: 12.258439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.672774
• LogD (pH = 7.4): 3.6727684
• Log P: 3.672774
• 摩尔折射率: 118.8403 cm^3
• 极化性: 45.476933 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: false

分子性质

产品相关信息

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