5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-2-methoxybenzoic acid

• ChemBase ID: 355028
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C(C=CC1)CCCC)OC
• Canonical SMILES: CCCCC1C=CCN1Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C17H23NO3/c1-3-4-6-14-7-5-10-18(14)12-13-8-9-16(21-2)15(11-13)17(19)20/h5,7-9,11,14H,3-4,6,10,12H2,1-2H3,(H,19,20)
• InChIKey: CYTDOUHPKBLHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-2-methoxybenzoic acid
• IUPAC Traditional name: 5-[(2-butyl-2,5-dihydropyrrol-1-yl)methyl]-2-methoxybenzoic acid
• Synonyms: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.180974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86828065
• LogD (pH = 7.4): 0.8488349
• Log P: 0.86885804
• Molar Refractivity: 84.8145 cm^3
• Polarizability: 32.295395 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -4.22
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7