6-(5-methylfuran-2-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 685968
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C17H14N2O3/c1-10-6-7-15(22-10)16-18-13-9-21-14-5-3-2-4-11(14)8-12(13)17(20)19-16/h2-7H,8-9H2,1H3,(H,18,19,20)
• InChIKey: TZQZQTIEMOJNSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-methylfuran-2-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC Traditional name: 6-(5-methylfuran-2-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• Synonyms: 2-(5-methyl-2-furyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.59094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0945783
• LogD (pH = 7.4): 2.0709538
• Log P: 2.09489
• Molar Refractivity: 82.1786 cm^3
• Polarizability: 30.516033 Å^3
• Polar Surface Area: 63.83 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: 2.72
• LOG S: -3.67
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 1