4-methyl-1-[(6-methylpyridin-2-yl)amino]-1H,3H,4H-furo[3,4-b]indol-3-one

• ChemBase编号: 224574
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: c12c(n(c3c2cccc3)C)C(=O)OC1Nc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)NC1OC(=O)c2c1c1ccccc1n2C
• InChI: InChI=1S/C17H15N3O2/c1-10-6-5-9-13(18-10)19-16-14-11-7-3-4-8-12(11)20(2)15(14)17(21)22-16/h3-9,16H,1-2H3,(H,18,19)
• InChIKey: DAPMBFYNBOKXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[(6-methylpyridin-2-yl)amino]-1H,3H,4H-furo[3,4-b]indol-3-one
• IUPAC传统名: 4-methyl-1-[(6-methylpyridin-2-yl)amino]-1H-furo[3,4-b]indol-3-one

登记号

• PubChem SID: 164280484
• PubChem CID: 52994322

理论计算性质

• Acid pKa: 15.108025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.861514
• LogD (pH = 7.4): 2.8786979
• Log P: 2.8789215
• 摩尔折射率: 84.2671 cm^3
• 极化性: 32.579224 Å^3
• 极化表面积: 56.15 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

• 分类: Derivatives & analogs of Natural Compounds