4-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-2-one

• ChemBase ID: 399445
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c12c(N3CC(=O)NCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H16N4O2/c21-15-8-20(6-5-17-15)16-12-7-11-3-1-2-4-14(11)22-9-13(12)18-10-19-16/h1-4,10H,5-9H2,(H,17,21)
• InChIKey: HYCFCPOMWYHOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-2-one
• IUPAC Traditional name: 4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-2-one
• Synonyms: 4-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468711
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2370437
• LogD (pH = 7.4): 1.2421843
• Log P: 1.2422506
• Molar Refractivity: 82.5317 cm^3
• Polarizability: 30.679422 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.64
• LOG S: -3.23
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1