2-{4-[4-chloro-3-(1H-pyrrol-1-yl)benzoyl]morpholin-3-yl}acetic acid

• ChemBase ID: 678021
• Molecular Formular: C17H17ClN2O4
• Molecular Mass: 348.78088
• Monoisotopic Mass: 348.08768471
• SMILES: N1(C(=O)c2cc(n3cccc3)c(cc2)Cl)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1ccc(c(c1)n1cccc1)Cl
• InChI: InChI=1S/C17H17ClN2O4/c18-14-4-3-12(9-15(14)19-5-1-2-6-19)17(23)20-7-8-24-11-13(20)10-16(21)22/h1-6,9,13H,7-8,10-11H2,(H,21,22)
• InChIKey: JYDCOQCTPXIPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-chloro-3-(1H-pyrrol-1-yl)benzoyl]morpholin-3-yl}acetic acid
• IUPAC Traditional name: {4-[4-chloro-3-(pyrrol-1-yl)benzoyl]morpholin-3-yl}acetic acid
• Synonyms: {4-[4-chloro-3-(1H-pyrrol-1-yl)benzoyl]-3-morpholinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0844927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9645117
• LogD (pH = 7.4): -0.7155596
• Log P: 2.3930643
• Molar Refractivity: 99.0157 cm^3
• Polarizability: 34.603394 Å^3
• Polar Surface Area: 71.77 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: 1.21
• LOG S: -2.78
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 4