3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-8-methylquinolin-2-ol

• ChemBase ID: 415124
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CC(CN(C)C)COCC1)O
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cc2cccc(c2nc1O)C)C
• InChI: InChI=1S/C19H27N3O2/c1-14-5-4-6-16-9-17(19(23)20-18(14)16)12-22-7-8-24-13-15(11-22)10-21(2)3/h4-6,9,15H,7-8,10-13H2,1-3H3,(H,20,23)
• InChIKey: CJUZAQUGPGKCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-8-methylquinolin-2-ol
• IUPAC Traditional name: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-8-methylquinolin-2-ol
• Synonyms: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-8-methylquinolin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9666815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.379427
• LogD (pH = 7.4): 0.21543781
• Log P: 2.5067983
• Molar Refractivity: 97.5086 cm^3
• Polarizability: 38.9265 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -2.71
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4