N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 219690
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)c2c(nc(c1)C)cccc2
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cc(C)nc3c1cccc3)c[nH]2
• InChI: InChI=1S/C22H21N3O2/c1-14-11-19(17-5-3-4-6-21(17)25-14)22(26)23-10-9-15-13-24-20-8-7-16(27-2)12-18(15)20/h3-8,11-13,24H,9-10H2,1-2H3,(H,23,26)
• InChIKey: NPMPIYVEKKJSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylquinoline-4-carboxamide

登记号

• PubChem SID: 164275600
• PubChem CID: 16409581

理论计算性质

• Acid pKa: 15.0768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2864985
• LogD (pH = 7.4): 3.2907574
• Log P: 3.290812
• 摩尔折射率: 105.4632 cm^3
• 极化性: 42.600403 Å^3
• 极化表面积: 67.01 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