2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

• ChemBase ID: 643908
• Molecular Formular: C22H21F3N4O2
• Molecular Mass: 430.4229496
• Monoisotopic Mass: 430.16166059
• SMILES: n1(nc(nc1C)C)CC(=O)NCC1Oc2c(c3c(C(F)(F)F)cccc3)cccc2C1
• Canonical SMILES: O=C(Cn1nc(nc1C)C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H21F3N4O2/c1-13-27-14(2)29(28-13)12-20(30)26-11-16-10-15-6-5-8-18(21(15)31-16)17-7-3-4-9-19(17)22(23,24)25/h3-9,16H,10-12H2,1-2H3,(H,26,30)
• InChIKey: WUOUHKJLCKCFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• IUPAC Traditional name: 2-(dimethyl-1,2,4-triazol-1-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• Synonyms: 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5867283
• LogD (pH = 7.4): 3.5875218
• Log P: 3.5875323
• Molar Refractivity: 120.646 cm^3
• Polarizability: 41.683365 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: 4.46
• LOG S: -6.67
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5