N-(2,5-dimethylphenyl)-3-({5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}formamido)propanamide

• ChemBase ID: 329045
• Molecular Formular: C19H21N5O3S
• Molecular Mass: 399.46674
• Monoisotopic Mass: 399.13651056
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCC(=O)Nc2c(ccc(c2)C)C)cc1
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C19H21N5O3S/c1-12-3-4-13(2)15(9-12)23-17(25)7-8-20-18(26)16-6-5-14(27-16)10-28-19-21-11-22-24-19/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,26)(H,23,25)(H,21,22,24)
• InChIKey: KSXSUFVJKOQLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethylphenyl)-3-({5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}formamido)propanamide
• IUPAC Traditional name: N-(2,5-dimethylphenyl)-3-({5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}formamido)propanamide
• Synonyms: N-{3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834152
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9019276
• LogD (pH = 7.4): 1.8882039
• Log P: 1.9022838
• Molar Refractivity: 111.6642 cm^3
• Polarizability: 40.37152 Å^3
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.92
• LOG S: -2.9
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 8