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

• ChemBase ID: 839680
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c12c(N3CC(CC3)COCCC)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CCCOCC1CCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H25N3O2/c1-2-9-24-12-15-7-8-23(11-15)20-17-10-16-5-3-4-6-19(16)25-13-18(17)21-14-22-20/h3-6,14-15H,2,7-13H2,1H3
• InChIKey: FRKSESHXWAMNIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4108129
• LogD (pH = 7.4): 3.4170835
• Log P: 3.417164
• Molar Refractivity: 99.5635 cm^3
• Polarizability: 37.51048 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -5.1
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5