methyl 4-methoxy-3-[2-(propan-2-yl)-1H-imidazol-1-yl]benzoate

• ChemBase ID: 856884
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: n1(c(ncc1)C(C)C)c1cc(C(=O)OC)ccc1OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)n1ccnc1C(C)C)OC
• InChI: InChI=1S/C15H18N2O3/c1-10(2)14-16-7-8-17(14)12-9-11(15(18)20-4)5-6-13(12)19-3/h5-10H,1-4H3
• InChIKey: FDMMOWPBTKVWHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-3-[2-(propan-2-yl)-1H-imidazol-1-yl]benzoate
• IUPAC Traditional name: methyl 3-(2-isopropylimidazol-1-yl)-4-methoxybenzoate
• Synonyms: methyl 3-(2-isopropyl-1H-imidazol-1-yl)-4-methoxybenzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0751684
• LogD (pH = 7.4): 2.8702848
• Log P: 2.948803
• Molar Refractivity: 86.137 cm^3
• Polarizability: 29.80119 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: 3.16
• LOG S: -3.9
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 5