3-[2-(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 526259
• Molecular Formular: C18H19N7O2
• Molecular Mass: 365.38916
• Monoisotopic Mass: 365.16002288
• SMILES: n12c(N3CCN(CCn4c(=O)oc5c4cccc5)CC3)ccnc1nnc2
• Canonical SMILES: O=c1oc2c(n1CCN1CCN(CC1)c1ccnc3n1cnn3)cccc2
• InChI: InChI=1S/C18H19N7O2/c26-18-24(14-3-1-2-4-15(14)27-18)12-9-22-7-10-23(11-8-22)16-5-6-19-17-21-20-13-25(16)17/h1-6,13H,7-12H2
• InChIKey: IQFQLTPSCFHNDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-[2-(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
• Synonyms: 3-[2-(4-[1,2,4]triazolo[4,3-a]pyrimidin-5-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.6876289
• LogD (pH = 7.4): -0.2600912
• Log P: -0.08453457
• Molar Refractivity: 102.1489 cm^3
• Polarizability: 37.12667 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.69
• LOG S: -1.45
• Polar Surface Area: 84.7 Å^2
• Rotatable Bonds: 4