2-[(2-fluorophenyl)methyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 366377
• Molecular Formular: C19H16FN5O2S
• Molecular Mass: 397.4260432
• Monoisotopic Mass: 397.100874
• SMILES: n1c(oc2c1ccc(C(=O)NCCSc1ncn[nH]1)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCCSc1ncn[nH]1
• InChI: InChI=1S/C19H16FN5O2S/c20-14-4-2-1-3-12(14)10-17-24-15-6-5-13(9-16(15)27-17)18(26)21-7-8-28-19-22-11-23-25-19/h1-6,9,11H,7-8,10H2,(H,21,26)(H,22,23,25)
• InChIKey: RKVYLKLWWANDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-fluorobenzyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9612303
• LogD (pH = 7.4): 2.679477
• Log P: 2.9664552
• Molar Refractivity: 105.4631 cm^3
• Polarizability: 39.97698 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.55
• LOG S: -5.6
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7