3-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 491360
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(C(=O)N2CC(C2)Oc2c(OC)cccc2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C19H22N2O4/c1-12(2)15-9-8-14(18(22)20-15)19(23)21-10-13(11-21)25-17-7-5-4-6-16(17)24-3/h4-9,12-13H,10-11H2,1-3H3,(H,20,22)
• InChIKey: OJHOBIDSWLXMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-isopropyl-3-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-isopropyl-3-{[3-(2-methoxyphenoxy)-1-azetidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Log P: 1.7087029
• Molar Refractivity: 95.2665 cm^3
• Polarizability: 36.11369 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.693651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7087003
• LogD (pH = 7.4): 1.7085073

供应商提供(Chembridge)

• Log P: 1.1
• LOG S: -2.64
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1