3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 594554
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cc2ccc(cc2[nH]c1=O)C)C
• InChI: InChI=1S/C19H27N3O2/c1-14-4-5-16-9-17(19(23)20-18(16)8-14)12-22-6-7-24-13-15(11-22)10-21(2)3/h4-5,8-9,15H,6-7,10-13H2,1-3H3,(H,20,23)
• InChIKey: OIMJBMHEXBOQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-7-methyl-1H-quinolin-2-one
• Synonyms: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-7-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.55953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.832991
• LogD (pH = 7.4): -0.52070856
• Log P: 1.7880195
• Molar Refractivity: 99.83 cm^3
• Polarizability: 37.507854 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.93
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4