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

• ChemBase编号: 225776
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cc(=O)[nH]c3c1cccc3)c[nH]2
• InChI: InChI=1S/C21H19N3O3/c1-27-14-6-7-18-16(10-14)13(12-23-18)8-9-22-21(26)17-11-20(25)24-19-5-3-2-4-15(17)19/h2-7,10-12,23H,8-9H2,1H3,(H,22,26)(H,24,25)
• InChIKey: MFUADTZESPQTRI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281686
• PubChem CID: 71753548

理论计算性质

• Acid pKa: 13.372252
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4591763
• LogD (pH = 7.4): 2.4591875
• Log P: 2.459188
• 摩尔折射率: 104.9146 cm^3
• 极化性: 40.191093 Å^3
• 极化表面积: 83.22 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