methyl 4-[1-(oxolan-3-ylmethyl)-1H-imidazol-2-yl]benzoate

• ChemBase ID: 682019
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: n1(c(ncc1)c1ccc(C(=O)OC)cc1)CC1COCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nccn1CC1COCC1
• InChI: InChI=1S/C16H18N2O3/c1-20-16(19)14-4-2-13(3-5-14)15-17-7-8-18(15)10-12-6-9-21-11-12/h2-5,7-8,12H,6,9-11H2,1H3
• InChIKey: NSRDJFYBYPYBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[1-(oxolan-3-ylmethyl)-1H-imidazol-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[1-(oxolan-3-ylmethyl)imidazol-2-yl]benzoate
• Synonyms: methyl 4-[1-(tetrahydrofuran-3-ylmethyl)-1H-imidazol-2-yl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5748675
• LogD (pH = 7.4): 2.1076665
• Log P: 2.125474
• Molar Refractivity: 89.6301 cm^3
• Polarizability: 30.918144 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -2.61
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 5