3-(6-hydroxy-1,4-oxazepan-4-yl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase ID: 403742
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)CCN2CC(O)COCC2)c2c(CCC1)cccc2
• Canonical SMILES: OC1COCCN(C1)CCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C17H24N2O3/c20-15-12-18(10-11-22-13-15)9-7-17(21)19-8-3-5-14-4-1-2-6-16(14)19/h1-2,4,6,15,20H,3,5,7-13H2
• InChIKey: IOXSDXICWPALOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-hydroxy-1,4-oxazepan-4-yl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• Synonyms: 4-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.097961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6683848
• LogD (pH = 7.4): 0.09987879
• Log P: 0.83915526
• Molar Refractivity: 85.1129 cm^3
• Polarizability: 33.162346 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.48
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3