3-[(2,2-diethylmorpholin-4-yl)methyl]-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 562842
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CC(OCC1)(CC)CC
• Canonical SMILES: CCC1(CC)OCCN(C1)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C19H26N2O3/c1-4-19(5-2)13-21(8-9-24-19)12-15-10-14-11-16(23-3)6-7-17(14)20-18(15)22/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,20,22)
• InChIKey: DLJDJDQBFMGSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2-diethylmorpholin-4-yl)methyl]-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(2,2-diethylmorpholin-4-yl)methyl]-6-methoxy-1H-quinolin-2-one
• Synonyms: 3-[(2,2-diethylmorpholin-4-yl)methyl]-6-methoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8211378
• LogD (pH = 7.4): 2.4474342
• Log P: 2.7866929
• Molar Refractivity: 96.7805 cm^3
• Polarizability: 36.730255 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: 3.26
• LOG S: -4.39
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 5