N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 366004
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: c1(cc(oc1CC)C(=O)N[C@@H]1[C@H](COC1)OCC)CN1CCCC1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc(c(o1)CC)CN1CCCC1
• InChI: InChI=1S/C18H28N2O4/c1-3-15-13(10-20-7-5-6-8-20)9-16(24-15)18(21)19-14-11-22-12-17(14)23-4-2/h9,14,17H,3-8,10-12H2,1-2H3,(H,19,21)/t14-,17-/m0/s1
• InChIKey: USHXUXPXCJQLRE-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.295596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1945662
• LogD (pH = 7.4): 0.5784904
• Log P: 1.3879529
• Molar Refractivity: 92.3884 cm^3
• Polarizability: 35.377663 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.61
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7