4-methyl-1-[(3,4,5-trimethoxyphenyl)amino]-1H,3H,4H-furo[3,4-b]indol-3-one

• ChemBase编号: 224620
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c12c(n(c3c2cccc3)C)C(=O)OC1Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC2OC(=O)c3c2c2ccccc2n3C)cc(c1OC)OC
• InChI: InChI=1S/C20H20N2O5/c1-22-13-8-6-5-7-12(13)16-17(22)20(23)27-19(16)21-11-9-14(24-2)18(26-4)15(10-11)25-3/h5-10,19,21H,1-4H3
• InChIKey: UCGAARQUGXHKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[(3,4,5-trimethoxyphenyl)amino]-1H,3H,4H-furo[3,4-b]indol-3-one
• IUPAC传统名: 4-methyl-1-[(3,4,5-trimethoxyphenyl)amino]-1H-furo[3,4-b]indol-3-one

登记号

• PubChem SID: 164280530
• PubChem CID: 52994334

理论计算性质

• Acid pKa: 11.728208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.897751
• LogD (pH = 7.4): 2.8977332
• Log P: 2.8977525
• 摩尔折射率: 100.9086 cm^3
• 极化性: 39.278233 Å^3
• 极化表面积: 70.95 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

• 分类: Derivatives & analogs of Natural Compounds