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

• ChemBase ID: 842432
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCc1ncc[nH]1
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCc1ncc[nH]1
• InChI: InChI=1S/C21H21N3O/c25-21(24-14-20-22-11-12-23-20)13-19-17-7-3-1-5-15(17)9-10-16-6-2-4-8-18(16)19/h1-8,11-12,19H,9-10,13-14H2,(H,22,23)(H,24,25)
• InChIKey: QEACXLGUMYIWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.584279
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5019724
• LogD (pH = 7.4): 3.110368
• Log P: 3.1354058
• Molar Refractivity: 98.5037 cm^3
• Polarizability: 37.70922 Å^3
• Polar Surface Area: 57.78 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 2
• Log P: 3.01
• LOG S: -4.94
• Polar Surface Area: 57.78 Å^2