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

• ChemBase编号: 219338
• 分子式: C20H17N3O2
• 平均质量: 331.36788
• 单一同位素质量: 331.1320768
• SMILES: c1(C(=O)NCCc2c[nH]c3c2cccc3)c2c(nc(c1)O)cccc2
• Canonical SMILES: Oc1nc2ccccc2c(c1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H17N3O2/c24-19-11-16(15-6-2-4-8-18(15)23-19)20(25)21-10-9-13-12-22-17-7-3-1-5-14(13)17/h1-8,11-12,22H,9-10H2,(H,21,25)(H,23,24)
• InChIKey: JPNJEMPQCXSYAJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275248
• PubChem CID: 16409245

理论计算性质

• Acid pKa: 10.806362
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6080008
• LogD (pH = 7.4): 3.607837
• Log P: 3.6080053
• 摩尔折射率: 96.7029 cm^3
• 极化性: 38.916702 Å^3
• 极化表面积: 78.01 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