2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-5,8-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 745944
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: c12c(c(=O)cc([nH]1)CN1CC(COCC1)CO)c(ccc2C)C
• Canonical SMILES: OCC1COCCN(C1)Cc1cc(=O)c2c([nH]1)c(C)ccc2C
• InChI: InChI=1S/C18H24N2O3/c1-12-3-4-13(2)18-17(12)16(22)7-15(19-18)9-20-5-6-23-11-14(8-20)10-21/h3-4,7,14,21H,5-6,8-11H2,1-2H3,(H,19,22)
• InChIKey: KYWJZQYQTNSHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-5,8-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-5,8-dimethyl-1H-quinolin-4-one
• Synonyms: 2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-5,8-dimethylquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.659838
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2984055
• LogD (pH = 7.4): 1.7786312
• Log P: 1.9858654
• Molar Refractivity: 94.1149 cm^3
• Polarizability: 34.60081 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.85
• LOG S: -3.79
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 3