6-methoxy-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 319093
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)ccc(c3)OC)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C21H22N2O4/c1-13-4-3-5-15(8-13)27-16-11-23(12-16)21(25)18-10-20(24)22-19-7-6-14(26-2)9-17(18)19/h3-9,16,18H,10-12H2,1-2H3,(H,22,24)
• InChIKey: PWQNRRRMBUCNGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-methoxy-4-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2678146
• LogD (pH = 7.4): 2.2678146
• Log P: 2.2678146
• Molar Refractivity: 101.7992 cm^3
• Polarizability: 38.726177 Å^3
• Polar Surface Area: 67.87 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: 2.19
• LOG S: -3.74
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4