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

• ChemBase ID: 546637
• Molecular Formular: C14H22N4O4
• Molecular Mass: 310.34888
• Monoisotopic Mass: 310.1641052
• SMILES: c12c(noc1CCN(C2)CC1(O)CNCCOC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)CC1(O)CNCCOC1
• InChI: InChI=1S/C14H22N4O4/c1-15-13(19)12-10-6-18(4-2-11(10)22-17-12)8-14(20)7-16-3-5-21-9-14/h16,20H,2-9H2,1H3,(H,15,19)
• InChIKey: OJTJBTFTOICXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-N-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-N-methyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• Synonyms: 5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-N-methyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1826315
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.45421
• LogD (pH = 7.4): -3.6311457
• Log P: -1.8189273
• Molar Refractivity: 80.5943 cm^3
• Polarizability: 30.504253 Å^3
• Polar Surface Area: 99.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -2.25
• LOG S: -0.69
• Polar Surface Area: 99.86 Å^2
• Rotatable Bonds: 3