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

• ChemBase ID: 612105
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)C(C)(C)C
• Canonical SMILES: O=c1[nH]c(nc2c1Cc1ccccc1OC2)C(C)(C)C
• InChI: InChI=1S/C16H18N2O2/c1-16(2,3)15-17-12-9-20-13-7-5-4-6-10(13)8-11(12)14(19)18-15/h4-7H,8-9H2,1-3H3,(H,17,18,19)
• InChIKey: VXAOUURHSMGIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.118591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7803493
• LogD (pH = 7.4): 2.773166
• Log P: 2.7804441
• Molar Refractivity: 77.6699 cm^3
• Polarizability: 29.652676 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -3.68
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 1