1-(4-acetyl-1,4-diazepan-1-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: 742003
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: C1(CC(=O)N2CCN(C(=O)C)CCC2)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C24H28N2O2/c1-18(27)25-13-6-14-26(16-15-25)24(28)17-23-21-9-4-2-7-19(21)11-12-20-8-3-5-10-22(20)23/h2-5,7-10,23H,6,11-17H2,1H3
• InChIKey: KEPIZBUUGSRCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0
• Log P: 2.48
• LOG S: -3.46

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8138857
• LogD (pH = 7.4): 2.813886
• Log P: 2.813886
• Molar Refractivity: 111.6927 cm^3
• Polarizability: 42.826603 Å^3
• Polar Surface Area: 40.62 Å^2