5-methyl-N-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 333324
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(C(=O)c2oc(cc2)CSC)CCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C18H23N3O4S/c1-12-8-15(20-25-12)17(22)19-9-13-4-3-7-21(10-13)18(23)16-6-5-14(24-16)11-26-2/h5-6,8,13H,3-4,7,9-11H2,1-2H3,(H,19,22)
• InChIKey: FBXYJCLEMIGSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-methyl-N-[(1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.430818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3029207
• LogD (pH = 7.4): 1.3029171
• Log P: 1.3029207
• Molar Refractivity: 101.2827 cm^3
• Polarizability: 37.37632 Å^3
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.9
• LOG S: -5.46
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 5