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

• ChemBase编号: 221030
• 分子式: C23H26N4O5
• 平均质量: 438.47634
• 单一同位素质量: 438.19031995
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1cc(c(c(c1)OC)OC)OC)C2
• Canonical SMILES: COc1cc(NC(=O)CNC(=O)N2CCc3c(C2)[nH]c2c3cccc2)cc(c1OC)OC
• InChI: InChI=1S/C23H26N4O5/c1-30-19-10-14(11-20(31-2)22(19)32-3)25-21(28)12-24-23(29)27-9-8-16-15-6-4-5-7-17(15)26-18(16)13-27/h4-7,10-11,26H,8-9,12-13H2,1-3H3,(H,24,29)(H,25,28)
• InChIKey: NWFAUAPJGITSEU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276940
• PubChem CID: 42507149

理论计算性质

• Acid pKa: 13.189409
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5295905
• LogD (pH = 7.4): 1.5295898
• Log P: 1.5295905
• 摩尔折射率: 120.4704 cm^3
• 极化性: 46.54495 Å^3
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 6
• 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