({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase ID: 584862
• Molecular Formular: C16H16N6O3S
• Molecular Mass: 372.40164
• Monoisotopic Mass: 372.1004594
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C16H16N6O3S/c1-21-9-19-20-16(21)26-15-3-2-14(25-15)6-22(4-12-7-23-10-17-12)5-13-8-24-11-18-13/h2-3,7-11H,4-6H2,1H3
• InChIKey: ZRUDLILKDYEWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC Traditional name: ({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)bis(1,3-oxazol-4-ylmethyl)amine
• Synonyms: ({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)bis(1,3-oxazol-4-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5483718
• LogD (pH = 7.4): 0.57722634
• Log P: 0.57760686
• Molar Refractivity: 96.0696 cm^3
• Polarizability: 35.85805 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.89
• LOG S: -1.67
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 8