4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-5-methyl-3-phenyl-1,2-oxazole

• ChemBase ID: 409851
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)c(noc1C)c1ccccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-3-16-9-7-8-12-19(16)26-18-13-24(14-18)22(25)20-15(2)27-23-21(20)17-10-5-4-6-11-17/h4-12,18H,3,13-14H2,1-2H3
• InChIKey: CSQJVHPBAJIKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-5-methyl-3-phenyl-1,2-oxazole
• IUPAC Traditional name: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-5-methyl-3-phenyl-1,2-oxazole
• Synonyms: 4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-5-methyl-3-phenylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.358701
• LogD (pH = 7.4): 4.3587027
• Log P: 4.3587027
• Molar Refractivity: 104.1813 cm^3
• Polarizability: 40.542698 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -3.84
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5