3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-5-(propan-2-yl)-1,2-oxazole

• ChemBase ID: 828015
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)noc(c1)C(C)C
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H20N2O3/c1-11(2)16-10-14(18-22-16)17(20)19-8-7-15(19)12-5-4-6-13(9-12)21-3/h4-6,9-11,15H,7-8H2,1-3H3
• InChIKey: ZRNCPFLUOMYVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-5-(propan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 5-isopropyl-3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,2-oxazole
• Synonyms: 5-isopropyl-3-{[2-(3-methoxyphenyl)-1-azetidinyl]carbonyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6236942
• LogD (pH = 7.4): 2.6236942
• Log P: 2.6236942
• Molar Refractivity: 83.7875 cm^3
• Polarizability: 31.519684 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.09
• LOG S: -2.32
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4