1-[(2,6-difluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 553772
• Molecular Formular: C20H16F2N6O2
• Molecular Mass: 410.3768464
• Monoisotopic Mass: 410.13028022
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C20H16F2N6O2/c1-27(12-18-24-25-19(30-18)13-6-3-2-4-7-13)20(29)17-11-28(26-23-17)10-14-15(21)8-5-9-16(14)22/h2-9,11H,10,12H2,1H3
• InChIKey: LDSLDISPONVHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,6-difluorobenzyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5177991
• LogD (pH = 7.4): 2.5177994
• Log P: 2.5177994
• Molar Refractivity: 126.8304 cm^3
• Polarizability: 38.58609 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.03
• LOG S: -3.21
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 6