4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-oxazepan-6-ol

• ChemBase ID: 733086
• Molecular Formular: C12H17NO5
• Molecular Mass: 255.26708
• Monoisotopic Mass: 255.11067265
• SMILES: c1(C(=O)N2CC(O)COCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C12H17NO5/c1-16-8-10-2-3-11(18-10)12(15)13-4-5-17-7-9(14)6-13/h2-3,9,14H,4-8H2,1H3
• InChIKey: NCXKLWACDPZFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-oxazepan-6-ol
• Synonyms: 4-[5-(methoxymethyl)-2-furoyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72157264
• LogD (pH = 7.4): -0.72157276
• Log P: -0.72157264
• Molar Refractivity: 63.8023 cm^3
• Polarizability: 24.326853 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.05
• LOG S: -0.17
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 3