4-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 820188
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c1(c(=O)[nH]c2c(c1C)cccc2)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1c1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C21H22N2O2/c1-15-18-7-2-3-8-19(18)22-21(24)20(15)17-6-4-5-16(13-17)14-23-9-11-25-12-10-23/h2-8,13H,9-12,14H2,1H3,(H,22,24)
• InChIKey: NDIHSHXLHRYJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]-1H-quinolin-2-one
• Synonyms: 4-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.258826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9429588
• LogD (pH = 7.4): 3.1845725
• Log P: 3.2875211
• Molar Refractivity: 101.6305 cm^3
• Polarizability: 38.358894 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.08
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3