N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 517474
• Molecular Formular: C18H20N4O4S
• Molecular Mass: 388.4408
• Monoisotopic Mass: 388.12052614
• SMILES: c1(C(=O)N[C@@H](COCc2ccccc2)CO)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: OC[C@@H](NC(=O)c1ccc(o1)CSc1nnc[nH]1)COCc1ccccc1
• InChI: InChI=1S/C18H20N4O4S/c23-8-14(10-25-9-13-4-2-1-3-5-13)21-17(24)16-7-6-15(26-16)11-27-18-19-12-20-22-18/h1-7,12,14,23H,8-11H2,(H,21,24)(H,19,20,22)/t14-/m1/s1
• InChIKey: YMRZKPHFJVKRON-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[(1R)-2-(benzyloxy)-1-(hydroxymethyl)ethyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834154
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7729496
• LogD (pH = 7.4): 0.7592259
• Log P: 0.7733058
• Molar Refractivity: 104.1391 cm^3
• Polarizability: 38.80892 Å^3
• Polar Surface Area: 113.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.49
• LOG S: -2.45
• Polar Surface Area: 113.27 Å^2
• Rotatable Bonds: 10