3-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 686050
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(Cc1cc(O)ccc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1cccc(c1)O)C
• InChI: InChI=1S/C19H20N2O3/c1-21(11-13-4-3-5-16(22)8-13)12-15-9-14-10-17(24-2)6-7-18(14)20-19(15)23/h3-10,22H,11-12H2,1-2H3,(H,20,23)
• InChIKey: MCQDXUTWQQSIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)-6-methoxy-1H-quinolin-2-one
• Synonyms: 3-{[(3-hydroxybenzyl)(methyl)amino]methyl}-6-methoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.431494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39334896
• LogD (pH = 7.4): 2.1220562
• Log P: 2.5136783
• Molar Refractivity: 96.1945 cm^3
• Polarizability: 35.91348 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -3.33
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 5