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

• ChemBase ID: 325005
• 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(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C22H26N2O3/c1-3-15-8-5-7-11-20(15)27-17-13-24(14-17)22(26)18-12-16-9-4-6-10-19(16)23(2)21(18)25/h5,7-8,11-12,17H,3-4,6,9-10,13-14H2,1-2H3
• InChIKey: PQUPUFPCZDMKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9072711
• LogD (pH = 7.4): 2.9072714
• Log P: 2.9072714
• Molar Refractivity: 105.9514 cm^3
• Polarizability: 40.141163 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -4.24
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 4