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

• ChemBase ID: 585293
• Molecular Formular: C23H23N3O
• Molecular Mass: 357.44822
• Monoisotopic Mass: 357.18411237
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCCc1nccnc1
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCCc1cnccn1
• InChI: InChI=1S/C23H23N3O/c27-23(26-12-11-19-16-24-13-14-25-19)15-22-20-7-3-1-5-17(20)9-10-18-6-2-4-8-21(18)22/h1-8,13-14,16,22H,9-12,15H2,(H,26,27)
• InChIKey: RLNNKBCXCNRATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrazin-2-yl)ethyl]-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-[2-(pyrazin-2-yl)ethyl]-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-[2-(2-pyrazinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0638447
• LogD (pH = 7.4): 3.063849
• Log P: 3.063849
• Molar Refractivity: 106.0853 cm^3
• Polarizability: 40.94963 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -5.55
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5