3-{[ethyl(oxan-4-yl)amino]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 727019
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN(C1CCOCC1)CC
• Canonical SMILES: CCN(C1CCOCC1)Cc1cc2cc(OC)c(cc2[nH]c1=O)OC
• InChI: InChI=1S/C19H26N2O4/c1-4-21(15-5-7-25-8-6-15)12-14-9-13-10-17(23-2)18(24-3)11-16(13)20-19(14)22/h9-11,15H,4-8,12H2,1-3H3,(H,20,22)
• InChIKey: JCXYSWFWRXHYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[ethyl(oxan-4-yl)amino]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[ethyl(oxan-4-yl)amino]methyl}-6,7-dimethoxy-1H-quinolin-2-one
• Synonyms: 3-{[ethyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-6,7-dimethoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9573612
• LogD (pH = 7.4): -0.65891457
• Log P: 1.4233197
• Molar Refractivity: 99.2883 cm^3
• Polarizability: 37.414455 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -3.75
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 6