6-methoxy-N-[2-methyl-1-(pyridin-2-yl)propyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 412971
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)NC(c1ncccc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)NC(c1ccccn1)C(C)C
• InChI: InChI=1S/C20H21N3O3/c1-12(2)18(17-6-4-5-9-21-17)23-20(25)15-11-22-16-8-7-13(26-3)10-14(16)19(15)24/h4-12,18H,1-3H3,(H,22,24)(H,23,25)
• InChIKey: ZQZYQXXJAKOLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-[2-methyl-1-(pyridin-2-yl)propyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 6-methoxy-N-[2-methyl-1-(pyridin-2-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide
• Synonyms: 6-methoxy-N-(2-methyl-1-pyridin-2-ylpropyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8265095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8245738
• LogD (pH = 7.4): 2.7104282
• Log P: 2.8407674
• Molar Refractivity: 99.6981 cm^3
• Polarizability: 37.69759 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -3.19
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5