5-(morpholine-4-carbonyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 865312
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: n1c(sc2c1cc(C(=O)N1CCOCC1)cc2)N
• Canonical SMILES: Nc1sc2c(n1)cc(cc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C12H13N3O2S/c13-12-14-9-7-8(1-2-10(9)18-12)11(16)15-3-5-17-6-4-15/h1-2,7H,3-6H2,(H2,13,14)
• InChIKey: XMATXUVFQUQJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-carbonyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-(morpholine-4-carbonyl)-1,3-benzothiazol-2-amine
• Synonyms: 5-(4-morpholinylcarbonyl)-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.231853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0426135
• LogD (pH = 7.4): 1.0482159
• Log P: 1.0482877
• Molar Refractivity: 69.2487 cm^3
• Polarizability: 26.933065 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: 0.73
• LOG S: -2.39
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 1