3-({10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)propan-1-ol

• ChemBase ID: 530861
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c12Cc3c(OCc2ncnc1NCCCO)cccc3
• Canonical SMILES: OCCCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C15H17N3O2/c19-7-3-6-16-15-12-8-11-4-1-2-5-14(11)20-9-13(12)17-10-18-15/h1-2,4-5,10,19H,3,6-9H2,(H,16,17,18)
• InChIKey: METWCALFTSVUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)propan-1-ol
• IUPAC Traditional name: 3-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-ylamino}propan-1-ol
• Synonyms: 3-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-ylamino)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9330635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2453442
• LogD (pH = 7.4): 1.2535452
• Log P: 1.2536508
• Molar Refractivity: 78.6201 cm^3
• Polarizability: 28.963827 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.19
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 4