N-methyl-5-[(methylsulfanyl)methyl]-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}furan-2-carboxamide

• ChemBase ID: 848288
• Molecular Formular: C15H20N2O3S
• Molecular Mass: 308.3959
• Monoisotopic Mass: 308.11946351
• SMILES: c1(C(=O)N(Cc2noc(c2)C(C)C)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C15H20N2O3S/c1-10(2)14-7-11(16-20-14)8-17(3)15(18)13-6-5-12(19-13)9-21-4/h5-7,10H,8-9H2,1-4H3
• InChIKey: YSNLBYWZVXDPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[(methylsulfanyl)methyl]-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-5-[(methylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2241533
• LogD (pH = 7.4): 2.2241542
• Log P: 2.2241542
• Molar Refractivity: 84.5254 cm^3
• Polarizability: 31.51804 Å^3
• Polar Surface Area: 59.48 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -3.03
• Polar Surface Area: 59.48 Å^2