N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 630629
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1ccc(n1C)c1ccccc1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C22H24N2O3/c1-3-24(15-21(26)17-10-7-11-18(25)14-17)22(27)20-13-12-19(23(20)2)16-8-5-4-6-9-16/h4-14,21,25-26H,3,15H2,1-2H3
• InChIKey: NHVDNDDUDRZJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methyl-5-phenylpyrrole-2-carboxamide
• Synonyms: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.361598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2093475
• LogD (pH = 7.4): 3.2047162
• Log P: 3.2094069
• Molar Refractivity: 106.7811 cm^3
• Polarizability: 41.764168 Å^3
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -2.96
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 6