6-[3-(benzyloxy)propyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 659924
• Molecular Formular: C17H18N2OS
• Molecular Mass: 298.40262
• Monoisotopic Mass: 298.11398421
• SMILES: c1(nc2c(s1)cc(cc2)CCCOCc1ccccc1)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)CCCOCc1ccccc1
• InChI: InChI=1S/C17H18N2OS/c18-17-19-15-9-8-13(11-16(15)21-17)7-4-10-20-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12H2,(H2,18,19)
• InChIKey: JNTUUEGAIUEXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(benzyloxy)propyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-[3-(benzyloxy)propyl]-1,3-benzothiazol-2-amine
• Synonyms: 6-[3-(benzyloxy)propyl]-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.431187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2483354
• LogD (pH = 7.4): 4.3015494
• Log P: 4.3022757
• Molar Refractivity: 86.8381 cm^3
• Polarizability: 34.33252 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.41
• LOG S: -5.14
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 6