3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 358064
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C22H26N2O3/c1-14-7-6-8-15(2)20(14)27-17-12-24(13-17)22(26)18-11-16-9-4-5-10-19(16)23(3)21(18)25/h6-8,11,17H,4-5,9-10,12-13H2,1-3H3
• InChIKey: GLRCGZVMWSGHLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• Synonyms: 3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-methyl-5,6,7,8-tetrahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9761238
• LogD (pH = 7.4): 2.9761243
• Log P: 2.9761243
• Molar Refractivity: 106.3916 cm^3
• Polarizability: 40.06599 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -4.18
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 3