2-chloro-5-acetamido-N-[(3S,4R)-4-ethoxyoxolan-3-yl]benzamide

• ChemBase ID: 337216
• Molecular Formular: C15H19ClN2O4
• Molecular Mass: 326.77536
• Monoisotopic Mass: 326.10333478
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OCC)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C15H19ClN2O4/c1-3-22-14-8-21-7-13(14)18-15(20)11-6-10(17-9(2)19)4-5-12(11)16/h4-6,13-14H,3,7-8H2,1-2H3,(H,17,19)(H,18,20)/t13-,14-/m0/s1
• InChIKey: GYIAKXQCWDODTF-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-[(3S,4R)-4-ethoxyoxolan-3-yl]benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-[(3S,4R)-4-ethoxyoxolan-3-yl]benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.283906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1001832
• LogD (pH = 7.4): 1.1001829
• Log P: 1.1001834
• Molar Refractivity: 83.9079 cm^3
• Polarizability: 31.7292 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -2.08
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5