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

• ChemBase ID: 545997
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c12c(noc2CCN(C1)C(=O)CC12CC3CC(C1)CC(C2)C3)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H27N3O3/c1-21-19(25)18-15-11-23(3-2-16(15)26-22-18)17(24)10-20-7-12-4-13(8-20)6-14(5-12)9-20/h12-14H,2-11H2,1H3,(H,21,25)
• InChIKey: MWDMKKAXGBEPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.071759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2331924
• LogD (pH = 7.4): 1.2331853
• Log P: 1.2331935
• Molar Refractivity: 97.5083 cm^3
• Polarizability: 36.95306 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -3.11
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3