2-[2-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-1-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol

• ChemBase ID: 429855
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nc2c(n1CCO)cccc2)N1CCN(Cc2cc(no2)C(C)C)CC1
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1CCN(CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C20H27N5O2/c1-15(2)18-13-16(27-22-18)14-23-7-9-24(10-8-23)20-21-17-5-3-4-6-19(17)25(20)11-12-26/h3-6,13,15,26H,7-12,14H2,1-2H3
• InChIKey: WPRVCXBLZUDCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-1-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-(2-{4-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}-1,3-benzodiazol-1-yl)ethanol
• Synonyms: 2-(2-{4-[(3-isopropylisoxazol-5-yl)methyl]piperazin-1-yl}-1H-benzimidazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.450411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.95661545
• LogD (pH = 7.4): 2.6925642
• Log P: 2.8164034
• Molar Refractivity: 105.8345 cm^3
• Polarizability: 41.01982 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -2.29
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 6