2-[5-(oxan-2-yl)furan-2-yl]-1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-imidazole

• ChemBase ID: 763680
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N1CCCC1)CCn1c(c2oc(cc2)C2OCCCC2)ncc1
• Canonical SMILES: O=S(=O)(N1CCCC1)CCn1ccnc1c1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C18H25N3O4S/c22-26(23,21-9-2-3-10-21)14-12-20-11-8-19-18(20)17-7-6-16(25-17)15-5-1-4-13-24-15/h6-8,11,15H,1-5,9-10,12-14H2
• InChIKey: HPTRVCDAFDUPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(oxan-2-yl)furan-2-yl]-1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-[5-(oxan-2-yl)furan-2-yl]-1-[2-(pyrrolidine-1-sulfonyl)ethyl]imidazole
• Synonyms: 1-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-2-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0817617
• LogD (pH = 7.4): 1.1667213
• Log P: 1.1679442
• Molar Refractivity: 108.2149 cm^3
• Polarizability: 39.122864 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -2.97
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5