4-(1-{4-[5-(pyrrolidine-1-carbonyl)furan-2-yl]phenyl}ethyl)morpholine

• ChemBase ID: 407379
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(oc(cc1)c1ccc(C(N2CCOCC2)C)cc1)C(=O)N1CCCC1
• Canonical SMILES: CC(c1ccc(cc1)c1ccc(o1)C(=O)N1CCCC1)N1CCOCC1
• InChI: InChI=1S/C21H26N2O3/c1-16(22-12-14-25-15-13-22)17-4-6-18(7-5-17)19-8-9-20(26-19)21(24)23-10-2-3-11-23/h4-9,16H,2-3,10-15H2,1H3
• InChIKey: NIXYDGUHLCKWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{4-[5-(pyrrolidine-1-carbonyl)furan-2-yl]phenyl}ethyl)morpholine
• IUPAC Traditional name: 4-(1-{4-[5-(pyrrolidine-1-carbonyl)furan-2-yl]phenyl}ethyl)morpholine
• Synonyms: 4-(1-{4-[5-(pyrrolidin-1-ylcarbonyl)-2-furyl]phenyl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54377174
• LogD (pH = 7.4): 2.140216
• Log P: 2.4439802
• Molar Refractivity: 101.9114 cm^3
• Polarizability: 40.159115 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -3.98
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 4