5-(2-chlorophenyl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]furan-2-carboxamide

• ChemBase ID: 557673
• Molecular Formular: C17H18ClNO4
• Molecular Mass: 335.78212
• Monoisotopic Mass: 335.09243574
• SMILES: c1(oc(C(=O)N[C@@H]2[C@H](COC2)OCC)cc1)c1c(Cl)cccc1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C17H18ClNO4/c1-2-22-16-10-21-9-13(16)19-17(20)15-8-7-14(23-15)11-5-3-4-6-12(11)18/h3-8,13,16H,2,9-10H2,1H3,(H,19,20)/t13-,16-/m0/s1
• InChIKey: GRCMJMBSOUHEJH-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]furan-2-carboxamide
• IUPAC Traditional name: 5-(2-chlorophenyl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]furan-2-carboxamide
• Synonyms: 5-(2-chlorophenyl)-N-[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5138645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4899461
• LogD (pH = 7.4): 2.4899461
• Log P: 2.4899461
• Molar Refractivity: 86.4495 cm^3
• Polarizability: 34.587307 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.75
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 5