N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase ID: 572522
• Molecular Formular: C23H25FN4O2S
• Molecular Mass: 440.5336032
• Monoisotopic Mass: 440.16822528
• SMILES: n1(c(nnc1CNC(=O)C1Oc2c(C1)cccc2)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C2Cc3c(O2)cccc3)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C23H25FN4O2S/c1-15(2)13-28-21(26-27-23(28)31-14-17-8-3-5-9-18(17)24)12-25-22(29)20-11-16-7-4-6-10-19(16)30-20/h3-10,15,20H,11-14H2,1-2H3,(H,25,29)
• InChIKey: ULCFRUOGEDRQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• Synonyms: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2,3-dihydro-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.93
• LOG S: -6.07
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 121.2415 cm^3
• Polarizability: 45.839417 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.9363165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.22467
• LogD (pH = 7.4): 4.224686
• Log P: 4.2246976