2-(methoxymethyl)-5-(oxan-2-ylmethyl)-1,3-benzoxazole

• ChemBase ID: 691683
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: n1c(oc2c1cc(CC1OCCCC1)cc2)COC
• Canonical SMILES: COCc1oc2c(n1)cc(cc2)CC1CCCCO1
• InChI: InChI=1S/C15H19NO3/c1-17-10-15-16-13-9-11(5-6-14(13)19-15)8-12-4-2-3-7-18-12/h5-6,9,12H,2-4,7-8,10H2,1H3
• InChIKey: OMLMDYCBPNAXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-5-(oxan-2-ylmethyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(methoxymethyl)-5-(oxan-2-ylmethyl)-1,3-benzoxazole
• Synonyms: 2-(methoxymethyl)-5-(tetrahydro-2H-pyran-2-ylmethyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3433793
• LogD (pH = 7.4): 2.3433797
• Log P: 2.3433797
• Molar Refractivity: 71.7515 cm^3
• Polarizability: 29.127272 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -3.13
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 4