N-[3-(furan-2-yl)propyl]-2,6-dihydroxybenzamide

• ChemBase ID: 314192
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1(C(=O)NCCCc2occc2)c(O)cccc1O
• Canonical SMILES: O=C(c1c(O)cccc1O)NCCCc1ccco1
• InChI: InChI=1S/C14H15NO4/c16-11-6-1-7-12(17)13(11)14(18)15-8-2-4-10-5-3-9-19-10/h1,3,5-7,9,16-17H,2,4,8H2,(H,15,18)
• InChIKey: SQIUCNQQFVGZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)propyl]-2,6-dihydroxybenzamide
• IUPAC Traditional name: N-[3-(furan-2-yl)propyl]-2,6-dihydroxybenzamide
• Synonyms: N-[3-(2-furyl)propyl]-2,6-dihydroxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.042189
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1012383
• LogD (pH = 7.4): 3.0131383
• Log P: 3.1024737
• Molar Refractivity: 70.5084 cm^3
• Polarizability: 26.392967 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.34
• LOG S: -3.38
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5