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

• ChemBase ID: 466539
• Molecular Formular: C21H25NO3S
• Molecular Mass: 371.4931
• Monoisotopic Mass: 371.15551467
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C21H25NO3S/c1-2-26(24,25)14-13-22-21(23)15-20-18-9-5-3-7-16(18)11-12-17-8-4-6-10-19(17)20/h3-10,20H,2,11-15H2,1H3,(H,22,23)
• InChIKey: JLQWHVKKZDPWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethanesulfonyl)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-(ethanesulfonyl)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]cyclohepten-5-yl)-N-[2-(ethylsulfonyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6449258
• LogD (pH = 7.4): 2.6449258
• Log P: 2.6449258
• Molar Refractivity: 104.3423 cm^3
• Polarizability: 40.987865 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -5.71
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 6