N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase ID: 323911
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c12Cc3c(OCc2ncnc1NCCOc1nonc1C)cccc3
• Canonical SMILES: Cc1nonc1OCCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H17N5O3/c1-11-17(22-25-21-11)23-7-6-18-16-13-8-12-4-2-3-5-15(12)24-9-14(13)19-10-20-16/h2-5,10H,6-9H2,1H3,(H,18,19,20)
• InChIKey: FGHWZVMPRCKCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• Synonyms: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.856869
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.834573
• LogD (pH = 7.4): 1.8424147
• Log P: 1.8425157
• Molar Refractivity: 93.2902 cm^3
• Polarizability: 33.713295 Å^3
• Polar Surface Area: 95.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.4
• LOG S: -4.83
• Polar Surface Area: 95.19 Å^2
• Rotatable Bonds: 5