N-(2,3-dihydro-1H-inden-2-yl)-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 378331
• Molecular Formular: C21H25NO2
• Molecular Mass: 323.4287
• Monoisotopic Mass: 323.18852905
• SMILES: C(=O)(NC1Cc2c(C1)cccc2)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25NO2/c1-21(2,24)11-10-15-6-5-9-18(12-15)20(23)22-19-13-16-7-3-4-8-17(16)14-19/h3-9,12,19,24H,10-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: QUFSHKVCADOKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.941569
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8233836
• LogD (pH = 7.4): 3.8233838
• Log P: 3.8233838
• Molar Refractivity: 97.6094 cm^3
• Polarizability: 37.30631 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: 3.53
• LOG S: -4.57
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5