2-{[4-(azepane-1-carbonyl)phenyl]carbamoyl}benzoic acid

• ChemBase ID: 23615
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1ccc(C(=O)N2CCCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccccc1C(=O)O)N1CCCCCC1
• InChI: InChI=1S/C21H22N2O4/c24-19(17-7-3-4-8-18(17)21(26)27)22-16-11-9-15(10-12-16)20(25)23-13-5-1-2-6-14-23/h3-4,7-12H,1-2,5-6,13-14H2,(H,22,24)(H,26,27)
• InChIKey: VDVYIGJNLDMODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(azepane-1-carbonyl)phenyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[4-(azepane-1-carbonyl)phenyl]carbamoyl}benzoic acid
• Synonyms: 2-{[4-(1-Azepanylcarbonyl)anilino]-carbonyl}benzoic acid

Database IDs

• MDL Number: MFCD09439309
• PubChem SID: 160986922
• PubChem CID: 17198973

CALCULATED PROPERTIES

• Acid pKa: 2.9112022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77204615
• LogD (pH = 7.4): -0.16872267
• Log P: 3.3156407
• Molar Refractivity: 104.4625 cm^3
• Polarizability: 38.428337 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false