ethyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase ID: 650202
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1ccc(o1)Sc1nncn1C)CC
• InChI: InChI=1S/C16H22N6O2S/c1-4-6-14-18-13(20-24-14)10-22(5-2)9-12-7-8-15(23-12)25-16-19-17-11-21(16)3/h7-8,11H,4-6,9-10H2,1-3H3
• InChIKey: NTJNPSWHKMRWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC Traditional name: ethyl({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• Synonyms: N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3298116
• LogD (pH = 7.4): 2.5485034
• Log P: 2.552143
• Molar Refractivity: 99.6266 cm^3
• Polarizability: 36.649033 Å^3
• Polar Surface Area: 86.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.36
• LOG S: -2.0
• Polar Surface Area: 86.01 Å^2
• Rotatable Bonds: 9