(2-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}-1,3-thiazol-4-yl)methanol

• ChemBase ID: 404418
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: c1(nc(cs1)CO)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: OCc1csc(n1)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C15H15N3O2S/c1-18(15-16-12(9-19)10-21-15)8-13-7-14(17-20-13)11-5-3-2-4-6-11/h2-7,10,19H,8-9H2,1H3
• InChIKey: MBJROWLSUHPLSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}-1,3-thiazol-4-yl)methanol
• IUPAC Traditional name: (2-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}-1,3-thiazol-4-yl)methanol
• Synonyms: (2-{methyl[(3-phenyl-5-isoxazolyl)methyl]amino}-1,3-thiazol-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.780346
• LogD (pH = 7.4): 2.7805471
• Log P: 2.78055
• Molar Refractivity: 82.1583 cm^3
• Polarizability: 31.900928 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -1.91
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5