6-methyl-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: 719508
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCOCC1
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N1CCOCC1)cccc3
• InChI: InChI=1S/C17H19N3O2/c1-12-18-15-11-22-16-5-3-2-4-13(16)10-14(15)17(19-12)20-6-8-21-9-7-20/h2-5H,6-11H2,1H3
• InChIKey: ZLNKWOVDNZOUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-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: 6-methyl-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: 2-methyl-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): 2.8330877
• LogD (pH = 7.4): 2.8879712
• Log P: 2.8887181
• Molar Refractivity: 85.3961 cm^3
• Polarizability: 31.912611 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: 1.56
• LOG S: -3.81
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 1