4-{3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 354092
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S1(=O)(=O)CCN(c2cc(C(=O)N3CC(COCC3)CO)ccc2)CC1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cccc(c1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H24N2O5S/c20-12-14-11-19(4-7-24-13-14)17(21)15-2-1-3-16(10-15)18-5-8-25(22,23)9-6-18/h1-3,10,14,20H,4-9,11-13H2
• InChIKey: FOHJWTKSSOPYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: {4-[3-(1,1-dioxidothiomorpholin-4-yl)benzoyl]-1,4-oxazepan-6-yl}methanol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.8151863
• LogD (pH = 7.4): -0.8151778
• Log P: -0.81517774
• Molar Refractivity: 94.8844 cm^3
• Polarizability: 36.827747 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.357725
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 1
• Log P: -2.6
• LOG S: -0.98
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5