6-ethoxy-3-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 647710
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(C(c1nc(no1)C)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(C(c1onc(n1)C)C)C
• InChI: InChI=1S/C18H22N4O3/c1-5-24-15-6-7-16-13(9-15)8-14(17(23)20-16)10-22(4)11(2)18-19-12(3)21-25-18/h6-9,11H,5,10H2,1-4H3,(H,20,23)
• InChIKey: FXSNDOLRNKESLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-3-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-ethoxy-3-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)-1H-quinolin-2-one
• Synonyms: 6-ethoxy-3-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4526687
• LogD (pH = 7.4): 2.4085267
• Log P: 2.4555593
• Molar Refractivity: 98.0236 cm^3
• Polarizability: 35.883465 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.34
• LOG S: -3.69
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6