3-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 631133
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C22H24N2O3/c1-26-19-7-4-5-16(11-19)12-20-15-24(9-10-27-20)14-18-13-17-6-2-3-8-21(17)23-22(18)25/h2-8,11,13,20H,9-10,12,14-15H2,1H3,(H,23,25)
• InChIKey: RASILXKIEAEEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)-1H-quinolin-2-one
• Synonyms: 3-{[2-(3-methoxybenzyl)-4-morpholinyl]methyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5556965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5727159
• LogD (pH = 7.4): 2.9610753
• Log P: 3.1173978
• Molar Refractivity: 107.7133 cm^3
• Polarizability: 40.72519 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -4.59
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 5