(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(9-ethyl-9H-carbazol-3-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 196184
• 分子式: C29H27N3O6
• 平均质量: 513.54118
• 单一同位素质量: 513.1899856
• SMILES: C1(N2[C@H](C(=O)Nc3cc4c(n(c5c4cccc5)CC)cc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C29H27N3O6/c1-4-31-20-8-6-5-7-17(20)19-15-16(9-11-21(19)31)30-27(34)22-12-14-24(33)32(22)28-18-10-13-23(36-2)26(37-3)25(18)29(35)38-28/h5-11,13,15,22,28H,4,12,14H2,1-3H3,(H,30,34)/t22-,28?/m0/s1
• InChIKey: JMGMSZDOGDGSIK-XYXHBKGXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(9-ethyl-9H-carbazol-3-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164252094
• PubChem CID: 16398732

理论计算性质

• Acid pKa: 13.11048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8333929
• LogD (pH = 7.4): 3.8333921
• Log P: 3.8333929
• 摩尔折射率: 140.6542 cm^3
• 极化性: 55.825653 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6
• 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