N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,6-dihydroxybenzamide

• ChemBase ID: 753480
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: C(=O)(c1c(O)cccc1O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C13H17NO5/c1-2-19-11-7-18-6-8(11)14-13(17)12-9(15)4-3-5-10(12)16/h3-5,8,11,15-16H,2,6-7H2,1H3,(H,14,17)/t8-,11-/m0/s1
• InChIKey: NBRXRQQUNHBBLN-KWQFWETISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,6-dihydroxybenzamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,6-dihydroxybenzamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2,6-dihydroxybenzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.035327
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9500426
• LogD (pH = 7.4): 1.8606678
• Log P: 1.9512976
• Molar Refractivity: 68.2019 cm^3
• Polarizability: 26.166233 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 3
• Log P: 1.52
• LOG S: -1.87