2-(methoxymethyl)-5-[3-(pyridin-3-yl)propyl]-1,3-benzoxazole

• ChemBase ID: 614772
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: n1c(oc2c1cc(cc2)CCCc1cnccc1)COC
• Canonical SMILES: COCc1oc2c(n1)cc(cc2)CCCc1cccnc1
• InChI: InChI=1S/C17H18N2O2/c1-20-12-17-19-15-10-13(7-8-16(15)21-17)4-2-5-14-6-3-9-18-11-14/h3,6-11H,2,4-5,12H2,1H3
• InChIKey: KRPWACXPNKAOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-5-[3-(pyridin-3-yl)propyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-(methoxymethyl)-5-[3-(pyridin-3-yl)propyl]-1,3-benzoxazole
• Synonyms: 2-(methoxymethyl)-5-(3-pyridin-3-ylpropyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7492573
• LogD (pH = 7.4): 3.0264993
• Log P: 3.0320675
• Molar Refractivity: 80.3995 cm^3
• Polarizability: 32.271824 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -2.56
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 6