2-[(furan-2-ylmethyl)({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl})amino]butan-1-ol

• ChemBase ID: 592380
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1nccn1c1ccc(cc1)OC)Cc1ccco1)CO
• InChI: InChI=1S/C20H25N3O3/c1-3-16(15-24)22(13-19-5-4-12-26-19)14-20-21-10-11-23(20)17-6-8-18(25-2)9-7-17/h4-12,16,24H,3,13-15H2,1-2H3
• InChIKey: ZADSAINQXBQVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl})amino]butan-1-ol
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)({[1-(4-methoxyphenyl)imidazol-2-yl]methyl})amino]butan-1-ol
• Synonyms: 2-((2-furylmethyl){[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}amino)butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1116495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3201565
• LogD (pH = 7.4): 2.5325882
• Log P: 2.6270175
• Molar Refractivity: 110.5779 cm^3
• Polarizability: 39.5761 Å^3
• Polar Surface Area: 63.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -3.32
• Polar Surface Area: 63.66 Å^2
• Rotatable Bonds: 9