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

• ChemBase编号: 545156
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)c1cc(=O)[nH]c3c1cccc3)c([nH]2)C
• InChI: InChI=1S/C22H18N4O2/c1-13-15(17-10-14(12-23)6-7-20(17)25-13)8-9-24-22(28)18-11-21(27)26-19-5-3-2-4-16(18)19/h2-7,10-11,25H,8-9H2,1H3,(H,24,28)(H,26,27)
• InChIKey: KBNSFMZONCPEGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.342038
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6725166
• LogD (pH = 7.4): 2.6725163
• Log P: 2.6725168
• 摩尔折射率: 109.3227 cm^3
• 极化性: 41.27192 Å^3
• 极化表面积: 97.78 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: 2.74
• LOG S: -4.51
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 4