N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 601287
• Molecular Formular: C21H20F2N4O2
• Molecular Mass: 398.4059064
• Monoisotopic Mass: 398.15543234
• SMILES: c12c(cc(c3cc(c(cc3)C)F)cc2F)CC(O1)CNC(=O)CCn1ncnc1
• Canonical SMILES: O=C(CCn1cncn1)NCC1Cc2c(O1)c(F)cc(c2)c1ccc(c(c1)F)C
• InChI: InChI=1S/C21H20F2N4O2/c1-13-2-3-14(8-18(13)22)15-6-16-7-17(29-21(16)19(23)9-15)10-25-20(28)4-5-27-12-24-11-26-27/h2-3,6,8-9,11-12,17H,4-5,7,10H2,1H3,(H,25,28)
• InChIKey: SUUXPOJQJOKIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.249206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0358286
• LogD (pH = 7.4): 3.0360684
• Log P: 3.0360715
• Molar Refractivity: 115.7806 cm^3
• Polarizability: 40.105606 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.06
• LOG S: -5.77
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6