2-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)benzene-1,3-diol

• ChemBase ID: 430817
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C(=O)(N1C(C=CC1)CCCC)c1c(O)cccc1O
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1c(O)cccc1O
• InChI: InChI=1S/C15H19NO3/c1-2-3-6-11-7-5-10-16(11)15(19)14-12(17)8-4-9-13(14)18/h4-5,7-9,11,17-18H,2-3,6,10H2,1H3
• InChIKey: LRTZWPPITHUNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)benzene-1,3-diol
• IUPAC Traditional name: 2-(2-butyl-2,5-dihydropyrrole-1-carbonyl)benzene-1,3-diol
• Synonyms: 2-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]benzene-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.013909
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1467147
• LogD (pH = 7.4): 4.0532513
• Log P: 4.148033
• Molar Refractivity: 75.386 cm^3
• Polarizability: 28.13753 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.8
• LOG S: -2.92
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4