3-(cyclopropylmethyl)-5-(2-fluoro-6-methoxyphenoxymethyl)-1,2,4-oxadiazole

• ChemBase ID: 624363
• Molecular Formular: C14H15FN2O3
• Molecular Mass: 278.2789032
• Monoisotopic Mass: 278.10667057
• SMILES: n1c(noc1COc1c(F)cccc1OC)CC1CC1
• Canonical SMILES: COc1cccc(c1OCc1onc(n1)CC1CC1)F
• InChI: InChI=1S/C14H15FN2O3/c1-18-11-4-2-3-10(15)14(11)19-8-13-16-12(17-20-13)7-9-5-6-9/h2-4,9H,5-8H2,1H3
• InChIKey: ZXOZXTMCRHPTFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-5-(2-fluoro-6-methoxyphenoxymethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(cyclopropylmethyl)-5-(2-fluoro-6-methoxyphenoxymethyl)-1,2,4-oxadiazole
• Synonyms: 3-(cyclopropylmethyl)-5-[(2-fluoro-6-methoxyphenoxy)methyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8593712
• LogD (pH = 7.4): 2.8593712
• Log P: 2.8593712
• Molar Refractivity: 70.3552 cm^3
• Polarizability: 26.396555 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.16
• LOG S: -3.08
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 6