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

• ChemBase编号: 417115
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(C(=O)N(C(c2[nH]c3c(c2)cccc3)C)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N(C(c1cc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C21H19N3O2/c1-13(19-11-14-7-3-5-9-17(14)22-19)24(2)21(26)16-12-20(25)23-18-10-6-4-8-15(16)18/h3-13,22H,1-2H3,(H,23,25)
• InChIKey: BMIHIQQLKMXVQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.374022
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.88845
• LogD (pH = 7.4): 2.88845
• Log P: 2.8884504
• 摩尔折射率: 102.8894 cm^3
• 极化性: 39.532623 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.62
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3