6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-1,3-benzothiazol-2-amine

• ChemBase ID: 565390
• Molecular Formular: C15H11FN2O2S
• Molecular Mass: 302.3234432
• Monoisotopic Mass: 302.05252682
• SMILES: n1c2c(sc1N)cc(c1cc3c(OCCO3)cc1)cc2F
• Canonical SMILES: Nc1sc2c(n1)c(F)cc(c2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H11FN2O2S/c16-10-5-9(7-13-14(10)18-15(17)21-13)8-1-2-11-12(6-8)20-4-3-19-11/h1-2,5-7H,3-4H2,(H2,17,18)
• InChIKey: ANWIBFRLADITPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-1,3-benzothiazol-2-amine
• Synonyms: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.752167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2699285
• LogD (pH = 7.4): 3.2718313
• Log P: 3.2718556
• Molar Refractivity: 77.6124 cm^3
• Polarizability: 31.652338 Å^3
• Polar Surface Area: 57.37 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: 3.09
• LOG S: -4.04
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 1