3-{2-methoxy-1-methyl-4,9-dioxo-1H,4H,9H-benzo[f]indol-3-yl}-1-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase编号: 190572
• 分子式: C19H14N2O5
• 平均质量: 350.32486
• 单一同位素质量: 350.09027156
• SMILES: c12c(c(n(c1C(=O)c1c(C2=O)cccc1)C)OC)C1=CC(=O)N(C1=O)C
• Canonical SMILES: COc1c(C2=CC(=O)N(C2=O)C)c2c(n1C)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C19H14N2O5/c1-20-12(22)8-11(18(20)25)13-14-15(21(2)19(13)26-3)17(24)10-7-5-4-6-9(10)16(14)23/h4-8H,1-3H3
• InChIKey: RPWYCEBUPDNVLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-methoxy-1-methyl-4,9-dioxo-1H,4H,9H-benzo[f]indol-3-yl}-1-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 3-{2-methoxy-1-methyl-4,9-dioxobenzo[f]indol-3-yl}-1-methylpyrrole-2,5-dione

登记号

• PubChem SID: 164246482
• PubChem CID: 1252200

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3565023
• LogD (pH = 7.4): 1.3565023
• Log P: 1.3565023
• 摩尔折射率: 93.0427 cm^3
• 极化性: 34.93574 Å^3
• 极化表面积: 85.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds