6-({[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 707971
• Molecular Formular: C17H17N5O4
• Molecular Mass: 355.34798
• Monoisotopic Mass: 355.12805405
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C17H17N5O4/c1-24-9-15-20-14(22-26-15)7-18-17-19-12-8-25-13-5-3-2-4-10(13)6-11(12)16(23)21-17/h2-5H,6-9H2,1H3,(H2,18,19,21,23)
• InChIKey: FWROYDUDVGKJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}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-({[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}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-({[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}amino)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006627
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.3324195
• LogD (pH = 7.4): 1.3258814
• Log P: 1.3356196
• Molar Refractivity: 93.1744 cm^3
• Polarizability: 34.447254 Å^3
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.92
• LOG S: -2.58
• Polar Surface Area: 115.16 Å^2
• Rotatable Bonds: 5