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

• ChemBase ID: 655623
• Molecular Formular: C28H30N2O2
• Molecular Mass: 426.55
• Monoisotopic Mass: 426.23072821
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CN(CC(c1ccccc1)O)C)Cc1cc(ccc1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2n(c1=O)Cc1cccc(c1)C)C)CC(c1ccccc1)O
• InChI: InChI=1S/C28H30N2O2/c1-20-8-7-9-22(14-20)17-30-26-15-21(2)12-13-24(26)16-25(28(30)32)18-29(3)19-27(31)23-10-5-4-6-11-23/h4-16,27,31H,17-19H2,1-3H3
• InChIKey: MQYRDESLVXFDJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2271113
• LogD (pH = 7.4): 3.9721513
• Log P: 5.1301885
• Molar Refractivity: 131.5238 cm^3
• Polarizability: 50.263084 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.75
• LOG S: -4.92
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 7