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

• ChemBase ID: 770664
• Molecular Formular: C23H25FN4O3S
• Molecular Mass: 456.5330032
• Monoisotopic Mass: 456.1631399
• SMILES: n1(c(nnc1CNC(=O)C1Oc2c(OC1)cccc2)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C2COc3c(O2)cccc3)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C23H25FN4O3S/c1-15(2)12-28-21(26-27-23(28)32-14-16-7-3-4-8-17(16)24)11-25-22(29)20-13-30-18-9-5-6-10-19(18)31-20/h3-10,15,20H,11-14H2,1-2H3,(H,25,29)
• InChIKey: DNDOAVPVLMPPGO-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-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.745092
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.855585
• LogD (pH = 7.4): 3.8555949
• Log P: 3.8556128
• Molar Refractivity: 122.4261 cm^3
• Polarizability: 46.544277 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.97
• LOG S: -5.71
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7