3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-7-methyl-1-[(3-methylphenyl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 740255
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CNC(CO)(C)C)Cc1cc(ccc1)C
• Canonical SMILES: OCC(NCc1cc2ccc(cc2n(c1=O)Cc1cccc(c1)C)C)(C)C
• InChI: InChI=1S/C23H28N2O2/c1-16-6-5-7-18(10-16)14-25-21-11-17(2)8-9-19(21)12-20(22(25)27)13-24-23(3,4)15-26/h5-12,24,26H,13-15H2,1-4H3
• InChIKey: FWATTYBUTRRNIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-7-methyl-1-[(3-methylphenyl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-7-methyl-1-[(3-methylphenyl)methyl]quinolin-2-one
• Synonyms: 3-{[(2-hydroxy-1,1-dimethylethyl)amino]methyl}-7-methyl-1-(3-methylbenzyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7817005
• LogD (pH = 7.4): 2.4149458
• Log P: 3.6600518
• Molar Refractivity: 111.0033 cm^3
• Polarizability: 42.48745 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.34
• LOG S: -4.37
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6