N-methyl-5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase ID: 682273
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: c12c(noc2CCN(C(=O)c2sc(cc2)C2OCCC2)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H19N3O4S/c1-18-16(21)15-10-9-20(7-6-11(10)24-19-15)17(22)14-5-4-13(25-14)12-3-2-8-23-12/h4-5,12H,2-3,6-9H2,1H3,(H,18,21)
• InChIKey: XQUAOILGNOGGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• Synonyms: N-methyl-5-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.071686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93827355
• LogD (pH = 7.4): 0.9382655
• Log P: 0.93827367
• Molar Refractivity: 93.3373 cm^3
• Polarizability: 34.368507 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.89
• LOG S: -2.38
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 3