cyclopentyl 4-(3-acetamidobutanamido)benzoate

• ChemBase ID: 860675
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: C(=O)(OC1CCCC1)c1ccc(NC(=O)CC(NC(=O)C)C)cc1
• Canonical SMILES: CC(NC(=O)C)CC(=O)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C18H24N2O4/c1-12(19-13(2)21)11-17(22)20-15-9-7-14(8-10-15)18(23)24-16-5-3-4-6-16/h7-10,12,16H,3-6,11H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: KBFGYJBZNCZRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl 4-(3-acetamidobutanamido)benzoate
• IUPAC Traditional name: cyclopentyl 4-(3-acetamidobutanamido)benzoate
• Synonyms: cyclopentyl 4-{[3-(acetylamino)butanoyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.35425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1174395
• LogD (pH = 7.4): 2.117439
• Log P: 2.1174395
• Molar Refractivity: 91.2812 cm^3
• Polarizability: 34.862785 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -3.93
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7