[4-(2-methylfuran-3-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase ID: 652840
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: c1(C(=O)N2CC(COCC2)CO)c(occ1)C
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C12H17NO4/c1-9-11(2-4-17-9)12(15)13-3-5-16-8-10(6-13)7-14/h2,4,10,14H,3,5-8H2,1H3
• InChIKey: HVJQURXYIKDNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methylfuran-3-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC Traditional name: [4-(2-methylfuran-3-carbonyl)-1,4-oxazepan-6-yl]methanol
• Synonyms: [4-(2-methyl-3-furoyl)-1,4-oxazepan-6-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2437716
• LogD (pH = 7.4): -0.24377154
• Log P: -0.24377154
• Molar Refractivity: 62.5171 cm^3
• Polarizability: 23.510965 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.38
• LOG S: -0.62
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 2