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

• ChemBase编号: 221776
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H27N3O3/c1-30-18-8-6-17(7-9-18)12-14-25-23(28)10-11-24(29)27-15-13-22-20(16-27)19-4-2-3-5-21(19)26-22/h2-9,26H,10-16H2,1H3,(H,25,28)
• InChIKey: ZMUWIXBMJDOOGT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277686
• PubChem CID: 29148229

理论计算性质

• Acid pKa: 15.286854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.068546
• LogD (pH = 7.4): 2.0685463
• Log P: 2.0685463
• 摩尔折射率: 116.6989 cm^3
• 极化性: 45.904358 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7
• 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