4-{3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]phenyl}phenol

• ChemBase ID: 677075
• Molecular Formular: C20H21NO2
• Molecular Mass: 307.38624
• Monoisotopic Mass: 307.15722892
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)O)ccc2)C(C=CC1)C(C)C
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N1CC=CC1C(C)C
• InChI: InChI=1S/C20H21NO2/c1-14(2)19-7-4-12-21(19)20(23)17-6-3-5-16(13-17)15-8-10-18(22)11-9-15/h3-11,13-14,19,22H,12H2,1-2H3
• InChIKey: UXPWXQXVCITBBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]phenyl}phenol
• IUPAC Traditional name: 4-[3-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)phenyl]phenol
• Synonyms: 3'-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]biphenyl-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861669
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2746406
• LogD (pH = 7.4): 4.2731705
• Log P: 4.274659
• Molar Refractivity: 93.8109 cm^3
• Polarizability: 36.676987 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -3.46
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3