4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-1,4-oxazepan-6-ol

• ChemBase ID: 410034
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: c1(cc(ccc1OC)C(C)C)CN1CC(O)COCC1
• Canonical SMILES: COc1ccc(cc1CN1CCOCC(C1)O)C(C)C
• InChI: InChI=1S/C16H25NO3/c1-12(2)13-4-5-16(19-3)14(8-13)9-17-6-7-20-11-15(18)10-17/h4-5,8,12,15,18H,6-7,9-11H2,1-3H3
• InChIKey: CXDGUSUQBBLVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-[(5-isopropyl-2-methoxyphenyl)methyl]-1,4-oxazepan-6-ol
• Synonyms: 4-(5-isopropyl-2-methoxybenzyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.097327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26964837
• LogD (pH = 7.4): 1.85802
• Log P: 2.153145
• Molar Refractivity: 80.2917 cm^3
• Polarizability: 31.444778 Å^3
• Polar Surface Area: 41.93 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -2.64
• Polar Surface Area: 41.93 Å^2