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

• ChemBase ID: 640817
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NC1C(=O)OCC1
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NC1CCOC1=O
• InChI: InChI=1S/C21H21NO3/c23-20(22-19-11-12-25-21(19)24)13-18-16-7-3-1-5-14(16)9-10-15-6-2-4-8-17(15)18/h1-8,18-19H,9-13H2,(H,22,23)
• InChIKey: KHHDRPZBYRXBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxooxolan-3-yl)-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-oxooxolan-3-yl)-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-oxotetrahydro-3-furanyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5244875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1805046
• LogD (pH = 7.4): 3.1805017
• Log P: 3.1805046
• Molar Refractivity: 95.1047 cm^3
• Polarizability: 36.851006 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -4.44
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3