N-(2-oxoazepan-3-yl)-5-phenoxyfuran-2-carboxamide

• ChemBase ID: 688907
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: c1(C(=O)NC2C(=O)NCCCC2)oc(cc1)Oc1ccccc1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C17H18N2O4/c20-16-13(8-4-5-11-18-16)19-17(21)14-9-10-15(23-14)22-12-6-2-1-3-7-12/h1-3,6-7,9-10,13H,4-5,8,11H2,(H,18,20)(H,19,21)
• InChIKey: GQMCELVHGSRKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxoazepan-3-yl)-5-phenoxyfuran-2-carboxamide
• IUPAC Traditional name: N-(2-oxoazepan-3-yl)-5-phenoxyfuran-2-carboxamide
• Synonyms: N-(2-oxo-3-azepanyl)-5-phenoxy-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.979531
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6544262
• LogD (pH = 7.4): 1.6544251
• Log P: 1.6544262
• Molar Refractivity: 82.6089 cm^3
• Polarizability: 31.932167 Å^3
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -3.06
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 4