1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase ID: 333847
• Molecular Formular: C13H19NO3S
• Molecular Mass: 269.35986
• Monoisotopic Mass: 269.10856447
• SMILES: N1(C(=O)CCc2cscc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCc1cscc1
• InChI: InChI=1S/C13H19NO3S/c15-8-12-7-14(4-5-17-9-12)13(16)2-1-11-3-6-18-10-11/h3,6,10,12,15H,1-2,4-5,7-9H2
• InChIKey: SUSPXEATKKGFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC Traditional name: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(thiophen-3-yl)propan-1-one
• Synonyms: {4-[3-(3-thienyl)propanoyl]-1,4-oxazepan-6-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6215974
• LogD (pH = 7.4): 0.6215976
• Log P: 0.62159765
• Molar Refractivity: 70.6122 cm^3
• Polarizability: 27.388159 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.8
• LOG S: -1.85
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4