N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

• ChemBase编号: 221397
• 分子式: C23H24ClN3O4
• 平均质量: 441.90736
• 单一同位素质量: 441.14553394
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)Nc1cc(c(cc1OC)OC)Cl
• Canonical SMILES: COc1cc(OC)c(cc1NC(=O)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2)Cl
• InChI: InChI=1S/C23H24ClN3O4/c1-30-20-12-21(31-2)19(11-16(20)24)26-22(28)7-8-23(29)27-10-9-18-15(13-27)14-5-3-4-6-17(14)25-18/h3-6,11-12,25H,7-10,13H2,1-2H3,(H,26,28)
• InChIKey: DWBWNYTVDBGJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide
• IUPAC传统名: N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

登记号

• PubChem SID: 164277307
• PubChem CID: 29147256

理论计算性质

• Acid pKa: 12.574591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5193536
• LogD (pH = 7.4): 2.519351
• Log P: 2.5193539
• 摩尔折射率: 120.1577 cm^3
• 极化性: 46.60971 Å^3
• 极化表面积: 83.66 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