2-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4H-chromen-4-one

• ChemBase ID: 719904
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: c1(C(=O)N2CC(COCC2)CO)cc(=O)c2c(o1)cccc2
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C16H17NO5/c18-9-11-8-17(5-6-21-10-11)16(20)15-7-13(19)12-3-1-2-4-14(12)22-15/h1-4,7,11,18H,5-6,8-10H2
• InChIKey: OISRXFVCBLZUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.07773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08269976
• LogD (pH = 7.4): 0.082699895
• Log P: 0.082699955
• Molar Refractivity: 80.1332 cm^3
• Polarizability: 30.347376 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: -0.78
• LOG S: -0.75