N-[(3S,4R)-4-methoxyoxolan-3-yl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 849015
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OC)oc(cc1)CSc1ncccn1
• Canonical SMILES: CO[C@H]1COC[C@@H]1NC(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C15H17N3O4S/c1-20-13-8-21-7-11(13)18-14(19)12-4-3-10(22-12)9-23-15-16-5-2-6-17-15/h2-6,11,13H,7-9H2,1H3,(H,18,19)/t11-,13-/m0/s1
• InChIKey: UAZPORQGNOHJPN-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-methoxyoxolan-3-yl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-methoxyoxolan-3-yl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.972021
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7300797
• LogD (pH = 7.4): 0.73014766
• Log P: 0.7301486
• Molar Refractivity: 85.9449 cm^3
• Polarizability: 32.71282 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.63
• LOG S: -2.18
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6