N-(1,1-dioxo-1λ6-thian-4-yl)-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase ID: 631642
• Molecular Formular: C22H25NO3S
• Molecular Mass: 383.5038
• Monoisotopic Mass: 383.15551467
• SMILES: S1(=O)(=O)CCC(NC(=O)CC2c3c(CCc4c2cccc4)cccc3)CC1
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C22H25NO3S/c24-22(23-18-11-13-27(25,26)14-12-18)15-21-19-7-3-1-5-16(19)9-10-17-6-2-4-8-20(17)21/h1-8,18,21H,9-15H2,(H,23,24)
• InChIKey: HXTKNRVQEIZBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thian-4-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-(1,1-dioxo-1λ^6-thian-4-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]cyclohepten-5-yl)-N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.468948
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2962794
• LogD (pH = 7.4): 2.2962794
• Log P: 2.2962794
• Molar Refractivity: 107.4393 cm^3
• Polarizability: 42.1009 Å^3
• Polar Surface Area: 63.24 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: 2.72
• LOG S: -5.43
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3