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

• ChemBase编号: 820226
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H17N3O3/c1-26-14-6-7-17-12(9-14)8-13(22-17)11-21-20(25)16-10-19(24)23-18-5-3-2-4-15(16)18/h2-10,22H,11H2,1H3,(H,21,25)(H,23,24)
• InChIKey: VOHALECJRAOFFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.366592
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0905278
• LogD (pH = 7.4): 2.0905275
• Log P: 2.090528
• 摩尔折射率: 100.0371 cm^3
• 极化性: 38.34632 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.83
• LOG S: -3.3
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 4