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

• ChemBase ID: 628305
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12c(N3CCN(C(=O)C)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H20N4O2/c1-13(23)21-6-8-22(9-7-21)18-15-10-14-4-2-3-5-17(14)24-11-16(15)19-12-20-18/h2-5,12H,6-11H2,1H3
• InChIKey: JSTJNBMRWZKVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5870017
• LogD (pH = 7.4): 1.5929958
• Log P: 1.5930728
• Molar Refractivity: 92.0185 cm^3
• Polarizability: 34.35378 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.85
• LOG S: -3.4
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1