2-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydroquinoline-8-carboxamide

• ChemBase ID: 406242
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c12c(C(=O)NCCCN3CCOCC3)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(C)cc2=O)NCCCN1CCOCC1
• InChI: InChI=1S/C18H23N3O3/c1-13-12-16(22)14-4-2-5-15(17(14)20-13)18(23)19-6-3-7-21-8-10-24-11-9-21/h2,4-5,12H,3,6-11H2,1H3,(H,19,23)(H,20,22)
• InChIKey: XTFJJXBEHVZYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydroquinoline-8-carboxamide
• IUPAC Traditional name: 2-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1H-quinoline-8-carboxamide
• Synonyms: 2-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,4-dihydroquinoline-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.714304
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2479613
• LogD (pH = 7.4): 1.0550833
• Log P: 1.0864228
• Molar Refractivity: 96.7719 cm^3
• Polarizability: 35.13432 Å^3
• Polar Surface Area: 70.67 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: 3.1
• LOG S: -4.25
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5