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

• ChemBase ID: 361773
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)COC
• Canonical SMILES: COCc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C14H14N2O3/c1-18-8-13-15-11-7-19-12-5-3-2-4-9(12)6-10(11)14(17)16-13/h2-5H,6-8H2,1H3,(H,15,16,17)
• InChIKey: SZZVRJAVZKAMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.908694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80663574
• LogD (pH = 7.4): 0.7950616
• Log P: 0.8067862
• Molar Refractivity: 70.4209 cm^3
• Polarizability: 26.68023 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -2.42
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 2