3-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 411053
• Molecular Formular: C18H24N2O6
• Molecular Mass: 364.39296
• Monoisotopic Mass: 364.1634365
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CC(O)COCC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCOCC(C1)O)c(=O)[nH]2
• InChI: InChI=1S/C18H24N2O6/c1-23-15-7-14-13(16(24-2)17(15)25-3)6-11(18(22)19-14)8-20-4-5-26-10-12(21)9-20/h6-7,12,21H,4-5,8-10H2,1-3H3,(H,19,22)
• InChIKey: OMUOXNJTWFBONP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
• Synonyms: 3-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-5,6,7-trimethoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.292662
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5365789
• LogD (pH = 7.4): -0.08820356
• Log P: 0.09881902
• Molar Refractivity: 97.5644 cm^3
• Polarizability: 36.93039 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.87
• LOG S: -3.45
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5