6-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 623103
• Molecular Formular: C18H16N6O3
• Molecular Mass: 364.35804
• Monoisotopic Mass: 364.1283884
• SMILES: n12c(=O)c(C(=O)N3CC(c4nc5c(o4)cccc5)CCC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C18H16N6O3/c25-16(12-8-19-18-20-10-21-24(18)17(12)26)23-7-3-4-11(9-23)15-22-13-5-1-2-6-14(13)27-15/h1-2,5-6,8,10-11H,3-4,7,9H2,(H,19,20,21)
• InChIKey: NCMCYZAFEYZVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.944571
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1369314
• LogD (pH = 7.4): 1.1357765
• Log P: 1.1369525
• Molar Refractivity: 96.6589 cm^3
• Polarizability: 36.66331 Å^3
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.6
• LOG S: -2.37
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 2