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

• ChemBase ID: 342613
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCOCCC
• Canonical SMILES: CCCOCCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C17H21N3O3/c1-2-8-22-9-7-18-17-19-14-11-23-15-6-4-3-5-12(15)10-13(14)16(21)20-17/h3-6H,2,7-11H2,1H3,(H2,18,19,20,21)
• InChIKey: QUKCRBOHUSYDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.01734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7959652
• LogD (pH = 7.4): 1.80505
• Log P: 1.8144931
• Molar Refractivity: 87.857 cm^3
• Polarizability: 33.336876 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -3.59
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6