N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 727048
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC(CN1CCCCCC1)O
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H25N3O3/c23-14(13-22-9-5-1-2-6-10-22)12-20-19(25)16-11-18(24)21-17-8-4-3-7-15(16)17/h3-4,7-8,11,14,23H,1-2,5-6,9-10,12-13H2,(H,20,25)(H,21,24)
• InChIKey: FIEXKGAYMFQHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[3-(1-azepanyl)-2-hydroxypropyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.342605
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.124563
• LogD (pH = 7.4): -0.6733898
• Log P: 1.1882074
• Molar Refractivity: 98.7219 cm^3
• Polarizability: 37.189236 Å^3
• Polar Surface Area: 81.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 2.32
• LOG S: -3.69
• Polar Surface Area: 85.43 Å^2