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

• ChemBase ID: 588884
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12c(N3CCN(CC3)CCCCOC)ncnc2COc2c(C1)cccc2
• Canonical SMILES: COCCCCN1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H28N4O2/c1-26-13-5-4-8-24-9-11-25(12-10-24)21-18-14-17-6-2-3-7-20(17)27-15-19(18)22-16-23-21/h2-3,6-7,16H,4-5,8-15H2,1H3
• InChIKey: BNSJCIDTFLQIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.62978256
• LogD (pH = 7.4): 2.360056
• Log P: 2.8965254
• Molar Refractivity: 108.3008 cm^3
• Polarizability: 40.87914 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -3.91
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6