1-{4-[(2-hydroxy-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 704004
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: N1(C(=O)COC)CCN(Cc2c(c(OC)ccc2)O)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C16H24N2O4/c1-21-12-15(19)18-8-4-7-17(9-10-18)11-13-5-3-6-14(22-2)16(13)20/h3,5-6,20H,4,7-12H2,1-2H3
• InChIKey: OPWUXZYJEIXMFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-hydroxy-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{4-[(2-hydroxy-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• Synonyms: 2-methoxy-6-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.259944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0849557
• LogD (pH = 7.4): -0.33142674
• Log P: 0.13401452
• Molar Refractivity: 84.6849 cm^3
• Polarizability: 32.73741 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -2.0
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5