2-oxo-N-[4-(pyridin-2-yl)butyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 607278
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCCCc1ncccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C19H19N3O2/c23-18-13-16(15-9-1-2-10-17(15)22-18)19(24)21-12-6-4-8-14-7-3-5-11-20-14/h1-3,5,7,9-11,13H,4,6,8,12H2,(H,21,24)(H,22,23)
• InChIKey: SFDJMOWVQFNBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[4-(pyridin-2-yl)butyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: 2-oxo-N-[4-(pyridin-2-yl)butyl]-1H-quinoline-4-carboxamide
• Synonyms: 2-oxo-N-[4-(2-pyridinyl)butyl]-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -1.67

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.371373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7308646
• LogD (pH = 7.4): 2.0569608
• Log P: 2.0634782
• Molar Refractivity: 93.9862 cm^3
• Polarizability: 35.17841 Å^3
• Polar Surface Area: 71.09 Å^2