1-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-3-(4-hydroxyphenyl)propan-1-one

• ChemBase ID: 415262
• Molecular Formular: C17H23NO2
• Molecular Mass: 273.37002
• Monoisotopic Mass: 273.17287898
• SMILES: N1(C(=O)CCc2ccc(cc2)O)C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C17H23NO2/c1-2-3-5-15-6-4-13-18(15)17(20)12-9-14-7-10-16(19)11-8-14/h4,6-8,10-11,15,19H,2-3,5,9,12-13H2,1H3
• InChIKey: ZRDIAHQRRWDDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-3-(4-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(2-butyl-2,5-dihydropyrrol-1-yl)-3-(4-hydroxyphenyl)propan-1-one
• Synonyms: 4-[3-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-3-oxopropyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5762897
• LogD (pH = 7.4): 3.5729573
• Log P: 3.5763323
• Molar Refractivity: 82.0575 cm^3
• Polarizability: 31.430172 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.56
• LOG S: -3.65
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6