N-(2,5-dimethoxyphenyl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide

• ChemBase编号: 220874
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1cc(ccc1OC)OC)C2
• Canonical SMILES: COc1ccc(c(c1)NC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)OC
• InChI: InChI=1S/C22H24N4O4/c1-29-14-7-8-20(30-2)18(11-14)25-21(27)12-23-22(28)26-10-9-16-15-5-3-4-6-17(15)24-19(16)13-26/h3-8,11,24H,9-10,12-13H2,1-2H3,(H,23,28)(H,25,27)
• InChIKey: YNLMNQCSOHWECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}acetamide

登记号

• PubChem SID: 164276784
• PubChem CID: 42506953

理论计算性质

• Acid pKa: 11.775577
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6872616
• LogD (pH = 7.4): 1.6872444
• Log P: 1.6872617
• 摩尔折射率: 114.0072 cm^3
• 极化性: 44.016525 Å^3
• 极化表面积: 95.69 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