4-(morpholin-4-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase ID: 496769
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c12c(N3CCOCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: O1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H17N3O2/c1-2-4-15-12(3-1)9-13-14(10-21-15)17-11-18-16(13)19-5-7-20-8-6-19/h1-4,11H,5-10H2
• InChIKey: XTEVQFGMXXSCCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC Traditional name: 4-(morpholin-4-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• Synonyms: 4-morpholin-4-yl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.294732
• LogD (pH = 7.4): 2.3004844
• Log P: 2.3005583
• Molar Refractivity: 80.7717 cm^3
• Polarizability: 30.149517 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.28
• LOG S: -3.47
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 1