methyl (2S,3S)-2-[2-(furan-2-yl)-1H-imidazol-1-yl]-3-methylpentanoate

• ChemBase ID: 578411
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: n1(c(ncc1)c1occc1)[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@H](n1ccnc1c1ccco1)C(=O)OC)C
• InChI: InChI=1S/C14H18N2O3/c1-4-10(2)12(14(17)18-3)16-8-7-15-13(16)11-6-5-9-19-11/h5-10,12H,4H2,1-3H3/t10-,12-/m0/s1
• InChIKey: FKFANTNWPXYFIV-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-2-[2-(furan-2-yl)-1H-imidazol-1-yl]-3-methylpentanoate
• IUPAC Traditional name: methyl (2S,3S)-2-[2-(furan-2-yl)imidazol-1-yl]-3-methylpentanoate
• Synonyms: methyl (2S,3S)-2-[2-(2-furyl)-1H-imidazol-1-yl]-3-methylpentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.615472
• LogD (pH = 7.4): 2.6871624
• Log P: 2.6881742
• Molar Refractivity: 80.3462 cm^3
• Polarizability: 27.946888 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -2.95
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6