3-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 592673
• Molecular Formular: C18H24N2O6
• Molecular Mass: 364.39296
• Monoisotopic Mass: 364.1634365
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN([C@@H]1[C@@H](O)COC1)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN([C@H]1COC[C@@H]1O)C)c(=O)[nH]2
• InChI: InChI=1S/C18H24N2O6/c1-20(13-8-26-9-14(13)21)7-10-5-11-12(19-18(10)22)6-15(23-2)17(25-4)16(11)24-3/h5-6,13-14,21H,7-9H2,1-4H3,(H,19,22)/t13-,14-/m0/s1
• InChIKey: WTFKQNNIXRCMJM-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)-5,6,7-trimethoxy-1H-quinolin-2-one
• Synonyms: 3-{[[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl](methyl)amino]methyl}-5,6,7-trimethoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.21469
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.019454
• LogD (pH = 7.4): -0.3151076
• Log P: 0.15858608
• Molar Refractivity: 97.2346 cm^3
• Polarizability: 36.93039 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.98
• LOG S: -2.69
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6