(3R,4S)-4-{[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](ethyl)amino}oxolan-3-ol

• ChemBase ID: 690203
• Molecular Formular: C14H24ClN3O2
• Molecular Mass: 301.81226
• Monoisotopic Mass: 301.1557047
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN([C@H]1COC[C@@H]1O)CC
• InChI: InChI=1S/C14H24ClN3O2/c1-3-5-6-13-16-10(14(15)17-13)7-18(4-2)11-8-20-9-12(11)19/h11-12,19H,3-9H2,1-2H3,(H,16,17)/t11-,12-/m0/s1
• InChIKey: UELXFHXDOQTXJJ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-{[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](ethyl)amino}oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-{[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](ethyl)amino}oxolan-3-ol
• Synonyms: (3R*,4S*)-4-[[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](ethyl)amino]tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.317842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.820603
• LogD (pH = 7.4): 1.4587487
• Log P: 1.4771773
• Molar Refractivity: 79.5646 cm^3
• Polarizability: 31.359873 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -2.18
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 7