N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase ID: 591525
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCc1n(ccn1)C
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCc1nccn1C
• InChI: InChI=1S/C22H23N3O/c1-25-13-12-23-21(25)15-24-22(26)14-20-18-8-4-2-6-16(18)10-11-17-7-3-5-9-19(17)20/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,24,26)
• InChIKey: BSJHMKOBXUDXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC Traditional name: N-[(1-methylimidazol-2-yl)methyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• Synonyms: 2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.796291
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8070846
• LogD (pH = 7.4): 3.3411725
• Log P: 3.3590817
• Molar Refractivity: 103.4004 cm^3
• Polarizability: 39.47118 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -5.57
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4