N-(4-methoxy-3-propanamidophenyl)-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 397090
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C(=O)(N1C(C=CC1)C(C)C)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)N1CC=CC1C(C)C
• InChI: InChI=1S/C18H25N3O3/c1-5-17(22)20-14-11-13(8-9-16(14)24-4)19-18(23)21-10-6-7-15(21)12(2)3/h6-9,11-12,15H,5,10H2,1-4H3,(H,19,23)(H,20,22)
• InChIKey: OGHJGOYBNCIIKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-3-propanamidophenyl)-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-(4-methoxy-3-propanamidophenyl)-2,5-dihydropyrrole-1-carboxamide
• Synonyms: 2-isopropyl-N-[4-methoxy-3-(propionylamino)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.309555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7650986
• LogD (pH = 7.4): 2.7650936
• Log P: 2.7650988
• Molar Refractivity: 97.1082 cm^3
• Polarizability: 35.66779 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.31
• LOG S: -3.59
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5