1-(3-methoxyphenoxy)-3-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)propan-2-ol

• ChemBase ID: 692986
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c12c(onc2C)ncnc1NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNc1ncnc2c1c(C)no2)O
• InChI: InChI=1S/C16H18N4O4/c1-10-14-15(18-9-19-16(14)24-20-10)17-7-11(21)8-23-13-5-3-4-12(6-13)22-2/h3-6,9,11,21H,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: QKIWOSLASMRJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenoxy)-3-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)propan-2-ol
• IUPAC Traditional name: 1-(3-methoxyphenoxy)-3-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)propan-2-ol
• Synonyms: 1-(3-methoxyphenoxy)-3-[(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)amino]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.067434
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.85054547
• LogD (pH = 7.4): 0.8552101
• Log P: 0.85527
• Molar Refractivity: 88.5213 cm^3
• Polarizability: 33.27154 Å^3
• Polar Surface Area: 102.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.33
• LOG S: -2.99
• Polar Surface Area: 102.53 Å^2
• Rotatable Bonds: 7