4-({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol

• ChemBase ID: 718206
• Molecular Formular: C18H25FN2O3
• Molecular Mass: 336.4011032
• Monoisotopic Mass: 336.18492089
• SMILES: c1(nc(c(o1)C)CN(CCC(O)(C)C)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN(CCC(O)(C)C)C)F
• InChI: InChI=1S/C18H25FN2O3/c1-12-16(11-21(4)9-8-18(2,3)22)20-17(24-12)14-10-13(23-5)6-7-15(14)19/h6-7,10,22H,8-9,11H2,1-5H3
• InChIKey: WTIMVVIXQJNCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol
• IUPAC Traditional name: 4-({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol
• Synonyms: 4-[{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]-2-methylbutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06463411
• LogD (pH = 7.4): 1.76027
• Log P: 2.2143774
• Molar Refractivity: 101.9335 cm^3
• Polarizability: 35.573067 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -2.87
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 7