[(3-methoxyphenyl)methyl](methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase ID: 370841
• Molecular Formular: C20H20F3N3O2
• Molecular Mass: 391.3869096
• Monoisotopic Mass: 391.15076156
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H20F3N3O2/c1-26(12-15-6-4-8-17(10-15)27-2)13-19-24-18(25-28-19)11-14-5-3-7-16(9-14)20(21,22)23/h3-10H,11-13H2,1-2H3
• InChIKey: UXCZFCOWFAYUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methoxyphenyl)methyl](methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC Traditional name: [(3-methoxyphenyl)methyl](methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• Synonyms: (3-methoxybenzyl)methyl({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7547576
• LogD (pH = 7.4): 4.584998
• Log P: 4.6182013
• Molar Refractivity: 100.9396 cm^3
• Polarizability: 36.996307 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.73
• LOG S: -3.81
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6