N-(1-benzofuran-5-yl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide

• ChemBase ID: 489206
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1cc2c(occ2)cc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Nc1ccc2c(c1)cco2
• InChI: InChI=1S/C16H20N2O4/c19-11-16(21)5-1-7-18(8-6-16)15(20)17-13-2-3-14-12(10-13)4-9-22-14/h2-4,9-10,19,21H,1,5-8,11H2,(H,17,20)
• InChIKey: QAEIXNVBRUCQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzofuran-5-yl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• IUPAC Traditional name: N-(1-benzofuran-5-yl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• Synonyms: N-1-benzofuran-5-yl-4-hydroxy-4-(hydroxymethyl)-1-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075799
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5529751
• LogD (pH = 7.4): 0.5529743
• Log P: 0.5529751
• Molar Refractivity: 82.783 cm^3
• Polarizability: 32.286354 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.4
• LOG S: -1.76
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 2