2-({4-[(oxolan-2-ylmethyl)carbamoyl]phenyl}carbamoyl)benzoic acid

• ChemBase ID: 23616
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccccc1C(=O)O)NCC1CCCO1
• InChI: InChI=1S/C20H20N2O5/c23-18(21-12-15-4-3-11-27-15)13-7-9-14(10-8-13)22-19(24)16-5-1-2-6-17(16)20(25)26/h1-2,5-10,15H,3-4,11-12H2,(H,21,23)(H,22,24)(H,25,26)
• InChIKey: IBJHFVGJSRFKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(oxolan-2-ylmethyl)carbamoyl]phenyl}carbamoyl)benzoic acid
• IUPAC Traditional name: 2-({4-[(oxolan-2-ylmethyl)carbamoyl]phenyl}carbamoyl)benzoic acid
• Synonyms: 2-[(4-{[(Tetrahydro-2-furanylmethyl)amino]-carbonyl}anilino)carbonyl]benzoic acid

Database IDs

• MDL Number: MFCD09445104
• PubChem SID: 160986923
• PubChem CID: 17205616

CALCULATED PROPERTIES

• Acid pKa: 2.9104326
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.32797366
• LogD (pH = 7.4): -1.2687436
• Log P: 2.2156188
• Molar Refractivity: 101.0775 cm^3
• Polarizability: 37.311646 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false