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

• ChemBase ID: 509895
• Molecular Formular: C22H27NO2
• Molecular Mass: 337.45528
• Monoisotopic Mass: 337.20417911
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)CC1c2ccccc2CCc2c1cccc2)(C)C
• InChI: InChI=1S/C22H27NO2/c1-22(2,15-24)14-23-21(25)13-20-18-9-5-3-7-16(18)11-12-17-8-4-6-10-19(17)20/h3-10,20,24H,11-15H2,1-2H3,(H,23,25)
• InChIKey: DSFCBUSIEDGCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-2,2-dimethylpropyl)-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-(3-hydroxy-2,2-dimethylpropyl)-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-(3-hydroxy-2,2-dimethylpropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.041721
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7977688
• LogD (pH = 7.4): 3.797769
• Log P: 3.797769
• Molar Refractivity: 101.5263 cm^3
• Polarizability: 39.29402 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.89
• LOG S: -4.82
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5