5-(1,2-oxazinane-2-carbonyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 494607
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: n1c(sc2c1cc(C(=O)N1OCCCC1)cc2)N
• Canonical SMILES: Nc1sc2c(n1)cc(cc2)C(=O)N1CCCCO1
• InChI: InChI=1S/C12H13N3O2S/c13-12-14-9-7-8(3-4-10(9)18-12)11(16)15-5-1-2-6-17-15/h3-4,7H,1-2,5-6H2,(H2,13,14)
• InChIKey: ZWBUPNRXQRBPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-oxazinane-2-carbonyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-(1,2-oxazinane-2-carbonyl)-1,3-benzothiazol-2-amine
• Synonyms: 5-(1,2-oxazinan-2-ylcarbonyl)-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.211927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8197274
• LogD (pH = 7.4): 1.8236386
• Log P: 1.8236886
• Molar Refractivity: 69.0654 cm^3
• Polarizability: 26.931932 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -2.92
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 1