12-(6-hydroxy-1,4-oxazepane-4-carbonyl)-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase ID: 665003
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1CC(O)COCC1)cc3
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccc2c(c1)c1CCNC(=O)c1s2
• InChI: InChI=1S/C17H18N2O4S/c20-11-8-19(5-6-23-9-11)17(22)10-1-2-14-13(7-10)12-3-4-18-16(21)15(12)24-14/h1-2,7,11,20H,3-6,8-9H2,(H,18,21)
• InChIKey: LEIFXDNYTNKPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(6-hydroxy-1,4-oxazepane-4-carbonyl)-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• IUPAC Traditional name: 12-(6-hydroxy-1,4-oxazepane-4-carbonyl)-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• Synonyms: 6-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.775066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54507184
• LogD (pH = 7.4): 0.5450718
• Log P: 0.54507196
• Molar Refractivity: 90.3757 cm^3
• Polarizability: 34.967514 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.1
• LOG S: -2.95
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1