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

• ChemBase编号: 220946
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)Nc1cc(ccc1OC)OC)C2
• Canonical SMILES: COc1ccc(c(c1)NC(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)OC
• InChI: InChI=1S/C23H26N4O4/c1-30-15-7-8-21(31-2)19(13-15)26-22(28)9-11-24-23(29)27-12-10-17-16-5-3-4-6-18(16)25-20(17)14-27/h3-8,13,25H,9-12,14H2,1-2H3,(H,24,29)(H,26,28)
• InChIKey: XBAXJPWDFIUJPV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276856
• PubChem CID: 42507050

理论计算性质

• Acid pKa: 12.199464
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9242743
• LogD (pH = 7.4): 1.9242679
• Log P: 1.9242744
• 摩尔折射率: 118.7066 cm^3
• 极化性: 45.857136 Å^3
• 极化表面积: 95.69 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