2-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}-1,3-benzoxazole

• ChemBase ID: 557672
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1c(oc2c1cccc2)C1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H22N4O/c1-2-18-20-10-7-15(21-18)13-23-11-8-14(9-12-23)19-22-16-5-3-4-6-17(16)24-19/h3-7,10,14H,2,8-9,11-13H2,1H3
• InChIKey: XZCIAVZDQOMMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}-1,3-benzoxazole
• Synonyms: 2-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5500636
• LogD (pH = 7.4): 3.0103686
• Log P: 3.2033842
• Molar Refractivity: 92.8961 cm^3
• Polarizability: 37.014206 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.11
• LOG S: -2.35
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4