6-{[(2S,5R)-5-(1,4-oxazepan-4-ylmethyl)oxolan-2-yl]methyl}quinoline

• ChemBase ID: 822218
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: O1[C@@H](CN2CCCOCC2)CC[C@H]1Cc1cc2c(nccc2)cc1
• Canonical SMILES: O1CCCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H26N2O2/c1-3-17-13-16(4-7-20(17)21-8-1)14-18-5-6-19(24-18)15-22-9-2-11-23-12-10-22/h1,3-4,7-8,13,18-19H,2,5-6,9-12,14-15H2/t18-,19+/m0/s1
• InChIKey: LRBKLEZGJSIYGH-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2S,5R)-5-(1,4-oxazepan-4-ylmethyl)oxolan-2-yl]methyl}quinoline
• IUPAC Traditional name: 6-{[(2S,5R)-5-(1,4-oxazepan-4-ylmethyl)oxolan-2-yl]methyl}quinoline
• Synonyms: 6-{[(2S*,5R*)-5-(1,4-oxazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2095588
• LogD (pH = 7.4): 1.5901867
• Log P: 2.6807737
• Molar Refractivity: 95.1418 cm^3
• Polarizability: 38.602493 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -3.02
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4