N-(1,3-benzothiazol-6-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 785666
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cc2scnc2cc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc2c(c1)scn2
• InChI: InChI=1S/C14H17N3O3S/c18-7-10-6-17(3-4-20-8-10)14(19)16-11-1-2-12-13(5-11)21-9-15-12/h1-2,5,9-10,18H,3-4,6-8H2,(H,16,19)
• InChIKey: NUUOSAACRQLVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-6-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-6-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-1,3-benzothiazol-6-yl-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.983338
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.61000633
• LogD (pH = 7.4): 0.61016893
• Log P: 0.6101721
• Molar Refractivity: 80.386 cm^3
• Polarizability: 31.455004 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.37
• LOG S: -2.44
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2