4-[3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase ID: 656480
• Molecular Formular: C20H25NO2
• Molecular Mass: 311.418
• Monoisotopic Mass: 311.18852905
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C20H25NO2/c1-4-5-10-18-11-7-14-21(18)19(22)17-9-6-8-16(15-17)12-13-20(2,3)23/h6-9,11,15,18,23H,4-5,10,14H2,1-3H3
• InChIKey: CGRGFRQXUMUDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-[3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)phenyl]-2-methylbut-3-yn-2-ol
• Synonyms: 4-{3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]phenyl}-2-methylbut-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8588095
• LogD (pH = 7.4): 3.8588095
• Log P: 3.8588097
• Molar Refractivity: 92.929 cm^3
• Polarizability: 35.644894 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: 2.58
• LOG S: -3.68
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6