(3R,4S)-4-[({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)(methyl)amino]oxolan-3-ol

• ChemBase ID: 499960
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1c(OCCCn2cncc2)cccc1)C
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C18H25N3O3/c1-20(16-12-23-13-17(16)22)11-15-5-2-3-6-18(15)24-10-4-8-21-9-7-19-14-21/h2-3,5-7,9,14,16-17,22H,4,8,10-13H2,1H3/t16-,17-/m0/s1
• InChIKey: FUTVHGQRGVRWRL-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-[({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)(methyl)amino]oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-[({2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)(methyl)amino]oxolan-3-ol
• Synonyms: (3R*,4S*)-4-[{2-[3-(1H-imidazol-1-yl)propoxy]benzyl}(methyl)amino]tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4902625
• LogD (pH = 7.4): 0.5665327
• Log P: 0.93478966
• Molar Refractivity: 92.577 cm^3
• Polarizability: 36.015625 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -1.46
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 8