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

• ChemBase编号: 224170
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: c12c(n(c3c2cccc3)C)C(=O)OC1Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC1OC(=O)c2c1c1ccccc1n2C
• InChI: InChI=1S/C18H16N2O2/c1-11-7-9-12(10-8-11)19-17-15-13-5-3-4-6-14(13)20(2)16(15)18(21)22-17/h3-10,17,19H,1-2H3
• InChIKey: KKJARUYNVAIKLJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280080
• PubChem CID: 51052155

理论计算性质

• Acid pKa: 12.475628
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8841877
• LogD (pH = 7.4): 3.8841844
• Log P: 3.8841877
• 摩尔折射率: 86.5602 cm^3
• 极化性: 33.5038 Å^3
• 极化表面积: 43.26 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