7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 471629
• Molecular Formular: C17H20ClNO4
• Molecular Mass: 337.798
• Monoisotopic Mass: 337.10808581
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1oc2c(c1C)cc(cc2Cl)C
• InChI: InChI=1S/C17H20ClNO4/c1-4-22-14-8-21-7-13(14)19-17(20)15-10(3)11-5-9(2)6-12(18)16(11)23-15/h5-6,13-14H,4,7-8H2,1-3H3,(H,19,20)/t13-,14-/m0/s1
• InChIKey: WZLOFKNPPIUYRR-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: 7-chloro-N-[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9684403
• LogD (pH = 7.4): 2.9684403
• Log P: 2.9684403
• Molar Refractivity: 87.8459 cm^3
• Polarizability: 34.701347 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.39
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 4