1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(3-methoxyphenoxy)azetidine

• ChemBase ID: 512092
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(OC)ccc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C20H22N2O4/c1-24-14-6-4-7-15(10-14)26-16-11-22(12-16)20(23)17-9-13-5-3-8-18(13)21-19(17)25-2/h4,6-7,9-10,16H,3,5,8,11-12H2,1-2H3
• InChIKey: OSWPYFAHDOHYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(3-methoxyphenoxy)azetidine
• IUPAC Traditional name: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(3-methoxyphenoxy)azetidine
• Synonyms: 2-methoxy-3-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7460437
• LogD (pH = 7.4): 2.7465672
• Log P: 2.7465742
• Molar Refractivity: 96.7236 cm^3
• Polarizability: 37.03289 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -3.86
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5