3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-methoxybenzoic acid

• ChemBase ID: 846942
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: C(=O)(N1C(C=CC1)CC)c1cc(C(=O)O)cc(c1)OC
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)N1CC=CC1CC
• InChI: InChI=1S/C15H17NO4/c1-3-12-5-4-6-16(12)14(17)10-7-11(15(18)19)9-13(8-10)20-2/h4-5,7-9,12H,3,6H2,1-2H3,(H,18,19)
• InChIKey: SWYHIRLMGZLSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-methoxybenzoic acid
• IUPAC Traditional name: 3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-5-methoxybenzoic acid
• Synonyms: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6456664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2146462
• LogD (pH = 7.4): -1.2606177
• Log P: 2.065938
• Molar Refractivity: 75.9416 cm^3
• Polarizability: 28.113203 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -3.29
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4