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

• ChemBase编号: 198324
• 分子式: C25H25N3O6
• 平均质量: 463.4825
• 单一同位素质量: 463.17433554
• SMILES: C1(N2[C@H](C(=O)NCCc3c[nH]c4c3cccc4)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H25N3O6/c1-32-19-9-7-16-21(22(19)33-2)25(31)34-24(16)28-18(8-10-20(28)29)23(30)26-12-11-14-13-27-17-6-4-3-5-15(14)17/h3-7,9,13,18,24,27H,8,10-12H2,1-2H3,(H,26,30)/t18-,24?/m0/s1
• InChIKey: INSZIQDEHIQSRR-VEXWJQHLSA-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-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164254234
• PubChem CID: 16399156

理论计算性质

• Acid pKa: 14.699152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2295969
• LogD (pH = 7.4): 2.2295969
• Log P: 2.2295969
• 摩尔折射率: 122.4904 cm^3
• 极化性: 48.44094 Å^3
• 极化表面积: 109.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds