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

• ChemBase ID: 334781
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: c1(oc2c(c1)cc(cc2)C)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc2c(o1)ccc(c2)C
• InChI: InChI=1S/C16H19NO4/c1-3-20-15-9-19-8-12(15)17-16(18)14-7-11-6-10(2)4-5-13(11)21-14/h4-7,12,15H,3,8-9H2,1-2H3,(H,17,18)/t12-,15-/m0/s1
• InChIKey: USTKQPATDPVKIJ-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-methyl-1-benzofuran-2-carboxamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-5-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.138345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8509742
• LogD (pH = 7.4): 1.8509735
• Log P: 1.8509742
• Molar Refractivity: 77.9999 cm^3
• Polarizability: 31.017183 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: 2.73
• LOG S: -3.64
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 4