5-(morpholin-4-ylmethyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]furan-3-carboxamide

• ChemBase ID: 626245
• Molecular Formular: C18H19F3N2O3
• Molecular Mass: 368.3502696
• Monoisotopic Mass: 368.13477714
• SMILES: c1(C(=O)N[C@@H](C(F)(F)F)c2ccccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N[C@@H](C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C18H19F3N2O3/c19-18(20,21)16(13-4-2-1-3-5-13)22-17(24)14-10-15(26-12-14)11-23-6-8-25-9-7-23/h1-5,10,12,16H,6-9,11H2,(H,22,24)/t16-/m1/s1
• InChIKey: KJQPDWYSHYYLFQ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]furan-3-carboxamide
• IUPAC Traditional name: 5-(morpholin-4-ylmethyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]furan-3-carboxamide
• Synonyms: 5-(morpholin-4-ylmethyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.881116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2394826
• LogD (pH = 7.4): 2.5638468
• Log P: 2.5700417
• Molar Refractivity: 89.7741 cm^3
• Polarizability: 33.32868 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -4.05
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6