4-[4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol

• ChemBase ID: 316758
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: c1(c(onc1C)C)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O2/c1-14-18(15(2)23-20-14)13-21(5)12-17-8-6-16(7-9-17)10-11-19(3,4)22/h6-9,22H,10-13H2,1-5H3
• InChIKey: FNHYKOVNMFKOSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7365092
• LogD (pH = 7.4): 2.4634848
• Log P: 2.9976244
• Molar Refractivity: 95.6254 cm^3
• Polarizability: 36.22554 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -3.05
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 7