3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 780067
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C14H20N2O4/c1-9-5-10(2)15-13(18)12(9)14(19)16-3-4-20-8-11(6-16)7-17/h5,11,17H,3-4,6-8H2,1-2H3,(H,15,18)
• InChIKey: NMQIAEVPKBSGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.39
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: -1.37

JChem

• Molar Refractivity: 75.7605 cm^3
• Polarizability: 28.361134 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.0339155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.16487
• LogD (pH = 7.4): -1.1649575
• Log P: -1.1648681