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

• ChemBase编号: 222098
• 分子式: C21H19N3O
• 平均质量: 329.39506
• 单一同位素质量: 329.15281224
• SMILES: c1(C(=O)NCCc2c[nH]c3c2cccc3)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O/c1-14-12-18(17-7-3-5-9-20(17)24-14)21(25)22-11-10-15-13-23-19-8-4-2-6-16(15)19/h2-9,12-13,23H,10-11H2,1H3,(H,22,25)
• InChIKey: QXLGZJHZHMNCNN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278008
• PubChem CID: 27645407

理论计算性质

• Acid pKa: 15.057977
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.44417
• LogD (pH = 7.4): 3.4484286
• Log P: 3.4484832
• 摩尔折射率: 99.0 cm^3
• 极化性: 40.129803 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 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