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

• ChemBase ID: 23662
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: C(=O)(N1CCCCCC1)c1ccc(NC(=O)CCCC(=O)O)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N1CCCCCC1)CCCC(=O)O
• InChI: InChI=1S/C18H24N2O4/c21-16(6-5-7-17(22)23)19-15-10-8-14(9-11-15)18(24)20-12-3-1-2-4-13-20/h8-11H,1-7,12-13H2,(H,19,21)(H,22,23)
• InChIKey: ZRZCMDUNVSKCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(azepane-1-carbonyl)phenyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[4-(azepane-1-carbonyl)phenyl]carbamoyl}butanoic acid
• Synonyms: 5-[4-(1-Azepanylcarbonyl)anilino]-5-oxopentanoicacid

Database IDs

• MDL Number: MFCD09439392
• PubChem SID: 160986969
• PubChem CID: 17199057

CALCULATED PROPERTIES

• Acid pKa: 3.9814494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5459024
• LogD (pH = 7.4): -1.0963628
• Log P: 2.073315
• Molar Refractivity: 92.0301 cm^3
• Polarizability: 34.431187 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false