4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-oxazepan-6-ol

• ChemBase ID: 581156
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CC(O)COCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCOCC(C1)O
• InChI: InChI=1S/C16H23NO3/c1-19-16-8-13-4-2-3-12(13)7-14(16)9-17-5-6-20-11-15(18)10-17/h7-8,15,18H,2-6,9-11H2,1H3
• InChIKey: BZYMCLVKBVDRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-oxazepan-6-ol
• Synonyms: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.097327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0122383665
• LogD (pH = 7.4): 1.5972621
• Log P: 1.9158214
• Molar Refractivity: 78.9821 cm^3
• Polarizability: 30.639595 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -2.44
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3