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

• ChemBase ID: 500388
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c12c(ncnc2COc2c(C1)cccc2)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C1CCCCN1CCN(c1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C20H24N4O2/c1-23(10-11-24-9-5-4-8-19(24)25)20-16-12-15-6-2-3-7-18(15)26-13-17(16)21-14-22-20/h2-3,6-7,14H,4-5,8-13H2,1H3
• InChIKey: WLSZNABAJBGEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4295392
• LogD (pH = 7.4): 2.4360852
• Log P: 2.4361694
• Molar Refractivity: 101.4838 cm^3
• Polarizability: 38.03146 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -4.75
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4