5-(morpholin-4-ylmethyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]furan-3-carboxamide

• ChemBase ID: 616694
• Molecular Formular: C16H25N3O5S
• Molecular Mass: 371.4518
• Monoisotopic Mass: 371.15149192
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H25N3O5S/c20-16(17-3-10-25(21,22)19-4-1-2-5-19)14-11-15(24-13-14)12-18-6-8-23-9-7-18/h11,13H,1-10,12H2,(H,17,20)
• InChIKey: JJGGILAPRPUNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]furan-3-carboxamide
• IUPAC Traditional name: 5-(morpholin-4-ylmethyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]furan-3-carboxamide
• Synonyms: 5-(4-morpholinylmethyl)-N-[2-(1-pyrrolidinylsulfonyl)ethyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.906674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2018548
• LogD (pH = 7.4): -0.8769403
• Log P: -0.8707305
• Molar Refractivity: 93.5973 cm^3
• Polarizability: 36.478718 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.46
• LOG S: -2.83
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 6