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

• ChemBase ID: 350463
• Molecular Formular: C18H20ClNO4
• Molecular Mass: 349.8087
• Monoisotopic Mass: 349.10808581
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C18H20ClNO4/c1-3-23-17-10-22-9-15(17)20-18(21)13-8-16(24-11(13)2)12-6-4-5-7-14(12)19/h4-8,15,17H,3,9-10H2,1-2H3,(H,20,21)/t15-,17-/m0/s1
• InChIKey: PSMICMPAURMRQN-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.773379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7695062
• LogD (pH = 7.4): 2.7695062
• Log P: 2.7695062
• Molar Refractivity: 91.7217 cm^3
• Polarizability: 36.344196 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: 3.6
• LOG S: -4.83
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 5