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

• ChemBase ID: 753702
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NC1CCC1
• Canonical SMILES: O=c1[nH]c(NC2CCC2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H17N3O2/c20-15-12-8-10-4-1-2-7-14(10)21-9-13(12)18-16(19-15)17-11-5-3-6-11/h1-2,4,7,11H,3,5-6,8-9H2,(H2,17,18,19,20)
• InChIKey: OHHFELCMOBTVBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.014843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8528241
• LogD (pH = 7.4): 1.8824434
• Log P: 1.8922714
• Molar Refractivity: 79.3531 cm^3
• Polarizability: 30.067196 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.31
• LOG S: -3.24
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2