5-(3,4-difluorophenoxymethyl)-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,2-oxazole

• ChemBase ID: 524867
• Molecular Formular: C18H14F2N2O3S
• Molecular Mass: 376.3771664
• Monoisotopic Mass: 376.06931976
• SMILES: c1(C(=O)N2C(c3sccc3)CC2)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCC1c1cccs1)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H14F2N2O3S/c19-13-4-3-11(8-14(13)20)24-10-12-9-15(21-25-12)18(23)22-6-5-16(22)17-2-1-7-26-17/h1-4,7-9,16H,5-6,10H2
• InChIKey: LWFNJWXJEWTJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-difluorophenoxymethyl)-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,2-oxazole
• IUPAC Traditional name: 5-(3,4-difluorophenoxymethyl)-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,2-oxazole
• Synonyms: 5-[(3,4-difluorophenoxy)methyl]-3-{[2-(2-thienyl)azetidin-1-yl]carbonyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3793972
• LogD (pH = 7.4): 3.3793972
• Log P: 3.3793972
• Molar Refractivity: 91.455 cm^3
• Polarizability: 33.857624 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: 1.22
• LOG S: -2.99
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5