1-(morpholin-4-yl)-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one

• ChemBase ID: 582182
• Molecular Formular: C21H23NO2
• Molecular Mass: 321.41282
• Monoisotopic Mass: 321.17287898
• SMILES: C1(CC(=O)N2CCOCC2)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: O=C(N1CCOCC1)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C21H23NO2/c23-21(22-11-13-24-14-12-22)15-20-18-7-3-1-5-16(18)9-10-17-6-2-4-8-19(17)20/h1-8,20H,9-15H2
• InChIKey: BEDRVSFHWPTMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-(morpholin-4-yl)-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethanone
• Synonyms: 4-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylacetyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4614117
• LogD (pH = 7.4): 3.4614117
• Log P: 3.4614117
• Molar Refractivity: 95.5805 cm^3
• Polarizability: 36.788742 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.42
• LOG S: -3.7
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2