N-[4-({4-methyl-3-oxo-1H,3H,4H-furo[3,4-b]indol-1-yl}amino)phenyl]acetamide

• ChemBase编号: 224558
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c12c(n(c3c2cccc3)C)C(=O)OC1Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)NC1OC(=O)c2c1c1ccccc1n2C
• InChI: InChI=1S/C19H17N3O3/c1-11(23)20-12-7-9-13(10-8-12)21-18-16-14-5-3-4-6-15(14)22(2)17(16)19(24)25-18/h3-10,18,21H,1-2H3,(H,20,23)
• InChIKey: PPXOINCALNSENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-methyl-3-oxo-1H,3H,4H-furo[3,4-b]indol-1-yl}amino)phenyl]acetamide
• IUPAC传统名: N-[4-({4-methyl-3-oxo-1H-furo[3,4-b]indol-1-yl}amino)phenyl]acetamide

登记号

• PubChem SID: 164280468
• PubChem CID: 52994320

理论计算性质

• Acid pKa: 12.054511
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6084766
• LogD (pH = 7.4): 2.6084676
• Log P: 2.6084766
• 摩尔折射率: 96.382 cm^3
• 极化性: 36.59703 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3
• 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